1IO5

HYDROGEN AND HYDRATION OF HEN EGG-WHITE LYSOZYME DETERMINED BY NEUTRON DIFFRACTION

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Detector technology	IMAGE PLATE
Collection date	1995-09-03
Detector	LADI
Wavelength(s)	2.9-4.0
Spacegroup name	P 43 21 2
Unit cell lengths	80.800, 80.800, 37.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.940 - 2.000
R-factor	0.21
R-free	0.32300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	193l
RMSD bond length	0.009
RMSD bond angle	2.220
Data reduction software	INTLDM
Data scaling software	INTLDM
Phasing software	X-PLOR
Refinement software	CCP4 (LAUE SUITE MODIFIED FOR CYLINDER GEOMETRY (C. WILKINSON))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.940	2.480
High resolution limit [Å]	2.000	2.000
Rmerge	0.164
Number of reflections	6700
Completeness [%]	81.4	77.1
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	concentration gradient method	7	291	NiCl2, pH 7.0, concentration gradient method, temperature 291K