3GFF

Crystal structure of IroE-like serine hydrolase (NP_718593.1) from SHEWANELLA ONEIDENSIS at 2.12 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-15
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162,0.97824,0.97864
Spacegroup name	P 1 21 1
Unit cell lengths	53.650, 125.570, 56.750
Unit cell angles	90.00, 117.94, 90.00

Refinement procedure

Resolution	28.307 - 2.120
R-factor	0.187
Rwork	0.184
R-free	0.24100
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.614
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.307	28.307	2.200
High resolution limit [Å]	2.120	4.550	2.120
Rmerge	0.058	0.020	0.276
Number of reflections	33406	5960	6105
<I/σ(I)>	8.62	24	2
Completeness [%]	79.0	78.2	77.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	15.0000% Ethanol, 0.2000M MgCl2, 0.1M Imidazole pH 8.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K