3RKR

Crystal structure of a metagenomic short-chain oxidoreductase (SDR) in complex with NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-18
Detector	MAR CCD 165 mm
Spacegroup name	I 4 2 2
Unit cell lengths	243.167, 243.167, 151.549
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.418 - 2.420
R-factor	0.1939
Rwork	0.192
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ehd
RMSD bond length	0.018
RMSD bond angle	1.624
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.700	2.550
High resolution limit [Å]	2.420	2.420
Number of reflections	85393
Completeness [%]	99.1	95.9
Redundancy	5.6	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	1.5 M lithium sulfate, 0.1 M citric acid, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K