5VA8

Crystal Structure of Short-chain dehydrogenase/reductase SDR from Burkholderia phymatum in complex with NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	133.560, 75.130, 109.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.348 - 1.600
R-factor	0.149
Rwork	0.149
R-free	0.17740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5idx
RMSD bond length	0.006
RMSD bond angle	0.834
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((dev_2689: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.350	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.055	0.460
Number of reflections	145542	10685
<I/σ(I)>	19.54
Completeness [%]	99.7	100
Redundancy	6.15	6.17
CC(1/2)	0.990	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Morpheus G5: 10% Peg 20K, 20% Peg MME, 0.2M carboxylic (0.2 M sodium formate, 0.2 M ammonium acetate, 0.2 M trisodium citrate, 0.2 M sodium potassium l-tartrate, 0.2 M sodium oxamate), 0.1 M MOPS/Hepes, pH 7.5