3MSF

Crystal structure of Thermolysin in complex with Urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-05-16
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	92.614, 92.614, 128.701
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.090
R-factor	0.1835
Rwork	0.169
R-free	0.24800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2a7g
RMSD bond length	0.005
RMSD bond angle	0.020
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.130
High resolution limit [Å]	2.090	2.090
Number of reflections	19899
<I/σ(I)>	16.5	4.7
Completeness [%]	99.7	99.9
Redundancy	6.8	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	288	50 mM Tris/HCl, 50 % DMSO, 1.8 M CsCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 288K