5U2W

Crystal structure of a Short chain dehydrogenase from Burkholderia cenocepacia J2315 in complex with NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-24
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	136.970, 72.370, 100.530
Unit cell angles	90.00, 100.88, 90.00

Refinement procedure

Resolution	43.945 - 1.550
R-factor	0.1373
Rwork	0.137
R-free	0.16320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v2g via Balbes
RMSD bond length	0.008
RMSD bond angle	1.017
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((dev_2597))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.945	43.945	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.047	0.022	0.390
Number of reflections	137073
<I/σ(I)>	38.65	139.72	6.01
Completeness [%]	98.0	99.3	90.4
Redundancy	14.301	27.922	8.309
CC(1/2)	1.000	0.999	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Molecular Dimensions Morpheus screen G2: 10% w/v PEG 8000, 20% v/v ethylene glycol: 20mM of each sodium formate, ammonium acetate, trisodium citrate, sodium potassium L-tartrate, sodium oxamate: 100mM MES/imidazole pH 6.5: BuceA.00010.g.B1.PW37236 at 20.78mg/ml + 4mM NADP: cryo: direct: tray 285571g2, puck yrq2-3