3F4C

Crystal structure of organophosphorus hydrolase from Geobacillus stearothermophilus strain 10, with glycerol bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2005-10-25
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	47.212, 156.761, 49.990
Unit cell angles	90.00, 116.49, 90.00

Refinement procedure

Resolution	20.000 - 2.070
R-factor	0.191
Rwork	0.191
R-free	0.25180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2zc1
RMSD bond length	0.012
RMSD bond angle	1.623
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.140
High resolution limit [Å]	2.070	2.070
Rmerge	0.088	0.170
Number of reflections	35079
<I/σ(I)>	29	6.7
Completeness [%]	90.0	54.3
Redundancy	3.7	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	295	0.2 M Ammonium acetate, 0.1 M Sodium citrate, 30% w/v PEG 4000. Cryoprotectant: 0.35 M Ammonium acetate, 0.25 M Sodium citrate pH 5.0, 30% PEG 4000, 30% Glycerol, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K