Through the mathematical refinement procedures and descriptors he developed in his 60-year career in crystallography, Professor Durward Cruickshank eventually had a direct influence on some 450,000 structures, from simple organic molecules to complex proteins.

His scientific curiosity was fashioned during his senior years at school; because of the outbreak of the war, St Lawrence College, Ramsgate, was evacuated to Courteenhall, Northamptonshire. With limited teaching on-hand, the boys largely taught themselves. Of the six or so science students leaving in 1942-43, three, including Durward, went on to be elected Fellows of the Royal Society.

He was earmarked to join the Special Operations Executive and sent to study engineering at Loughborough College. He graduated with a first and then worked on the design and testing of midget submarines.

In 1946 he was assigned to the Admiralty in Naval Operations at Leeds University as an assistant to Professor E. G. Cox (later Sir Gordon Cox), to build X-ray equipment and analogue calculating machines. He then began to work on X-ray crystallography and his subsequent work on molecular and crystal structures flowed from this.

In 1947 he went to St John’s College, Cambridge, to read mathematics. His first papers were published in Acta Crystallographica during this time and he went on to graduate as a Wrangler. In 1950 he returned to Leeds as lecturer in mathematical chemistry.

Cruickshank was an early pioneer of the use of digital computers, whose calculating power opened the way to the development of new methods in crystal structure analysis and enabled these to be determined with unprecedented detail and precision.

In 1962 he was appointed to the Joseph Black Chair of Chemistry at Glasgow University, where he gained funding for a gas electron diffraction apparatus unit. Obliged to move south because of his wife’s career, Cruickshank was appointed in 1967 to the chair of chemistry at the University of Manchester Institute of Science and Technology (UMIST). There he built up an excellent group of theoretical and structural (crystallographic) chemists. Eventually proteins became the focus of his research and he developed the Cruickshank diffraction precision index (DPI), an indicator of the precision of a protein structure, now being added to many of the protein 3-D structures in the Protein Data Bank.

He won the Chemical Society (now Royal Chemical Society) Award for Structural Chemistry in 1978 and was elected a Fellow of the Royal Society in 1979. Although he retired in 1983 he continued as Emeritus Professor at UMIST and latterly at the University of Manchester. He won the first Dorothy Hodgkin Prize of the British Crystallographic Association in 1991. He also delivered the Bragg Lecture during the British Crystallographic Association Conference of 1997 and to the public at the Royal Institution in London.

In retirement he used his mathematical insight on the geometric analysis of Laue patterns, with Professors John Helliwell and Keith Moffat. His last publication is in the August 2007 issue of Acta Crystallographica Section D: Biological Crystallography.

Cruickshank was a keen genealogist and his curiosity led him on a series of cruises, including to the Arctic, retracing the routes a Whitby whaling ancestor, Captain Agar, took 200 years ago.

His wife, Marjorie, predeceased him. He is survived by a daughter and son.

Professor Durward Cruickshank, FRS, crystallographer, was born on March 7, 1924. He died on July 13, 2007, aged 83