2R11

Crystal structure of putative hydrolase (2632844) from Bacillus subtilis at 1.96 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-04-30
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837, 0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	80.590, 97.550, 88.270
Unit cell angles	90.00, 110.01, 90.00

Refinement procedure

Resolution	48.795 - 1.960
R-factor	0.184
Rwork	0.181
R-free	0.23900
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.359
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.795	48.795	2.070
High resolution limit [Å]	1.960	6.200	1.960
Rmerge	0.094	0.035	0.464
Total number of observations		8368	37909
Number of reflections	85536
<I/σ(I)>	6.2	16.7	1.5
Completeness [%]	93.0	97.2	99.8
Redundancy	2.9	2.9	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	277	NANODROP, 14.0% PEG 8000, 0.2M MgCl2, 0.1M CHES pH 9.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K