4G8S

Crystal Structure Of a Putative Nitroreductase from Geobacter sulfurreducens PCA (Target PSI-013445)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-09
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	73.759, 73.759, 169.472
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.738 - 2.200
R-factor	0.1651
Rwork	0.162
R-free	0.19710
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.029
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.200	5.970	2.200
Rmerge	0.097	0.040	0.791
Number of reflections	45382
<I/σ(I)>	12.4
Completeness [%]	100.0	99.3	100
Redundancy	12.3	12.1	12.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	298	Protein (20 mM Hepes, pH 7.5, 150 mM NaCl, 10% glycerol, Reservoir (0.2M Potassium Chloride, 20% PEG 3350 - MCSG1 #89), Cryoprotection (Ethylene glycol), Sitting Drop, Vapor Diffusion, temperature 298K, VAPOR DIFFUSION, SITTING DROP