4GI5

Crystal Structure Of a Putative quinone reductase from Klebsiella pneumoniae (Target PSI-013613)

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	2011-06-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	85.834, 106.573, 109.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.690 - 1.750
R-factor	0.1449
Rwork	0.144
R-free	0.16300
Structure solution method	SAD
RMSD bond length	0.027
RMSD bond angle	2.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.086	0.032	0.813
Number of reflections	194318
<I/σ(I)>	26.8979		2.75
Completeness [%]	99.8	97.4	100
Redundancy	5.9	6	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	298	Protein (20 mM Hepes, pH 7.5, 150 mM NaCl, 10% glycerol; Reservoir (0.2M NA2HPO4/KH2PO4, PH 6.2, 2.5M NACL - MCSG3 #6); Cryoprotection (Glycerol), Sitting Drop, Vapor Diffusion, temperature 298K, VAPOR DIFFUSION, SITTING DROP