4RN3

Crystal structure of a HAD-superfamily hydrolase, subfamily IA, variant 1 (GSU2069) from Geobacter sulfurreducens PCA at 2.15 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-19
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 2
Unit cell lengths	58.469, 190.593, 40.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.958 - 2.150
R-factor	0.1996
Rwork	0.199
R-free	0.21700
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	0.350
Data reduction software	XDS
Data scaling software	XSCALE (January 10, 2014 BUILT=20140307)
Phasing software	SHELX
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.958	39.960	2.230
High resolution limit [Å]	2.150	4.610	2.150
Rmerge	0.119	0.057	0.880
Number of reflections	25747	2824	2594
<I/σ(I)>	9.36	21.5	1.95
Completeness [%]	99.7	99.3	99.5
Redundancy	4.71		4.76

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	14.90% polyethylene glycol 3350 0.3570M magnesium chloride, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K