3NN7

Crystal structure of Thermolysin in complex with 2-bromoacetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-10-14
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	92.947, 92.947, 129.951
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.050
R-factor	0.173
Rwork	0.173
R-free	0.25400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	2a7g
RMSD bond length	0.005
RMSD bond angle	0.022
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	2.090
High resolution limit [Å]	2.050	2.050
Number of reflections	20506
<I/σ(I)>	18.3	3.1
Completeness [%]	95.6	94.4
Redundancy	4.9	4.2

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