5U4S

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-29
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	39.270, 75.660, 146.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.400
R-factor	0.1487
Rwork	0.148
R-free	0.16620
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.076
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((dev_2608))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.072	0.051	0.542
Number of reflections	86241
<I/σ(I)>	13.91	28.66	2.12
Completeness [%]	99.5	98.4	94.7
Redundancy	5.734	5.165	3.605
CC(1/2)	0.998	0.996	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	RigakuReagents JCSG+ screen C6: 40% PEG 300, 100mM Sodium phosphate dibasic / citric acid pH 4.20: BuceA.00010.g.B1.PS01748 at 23.45mg/ml + 5mM NADP: cryo: direct: tray 285429c6, puck izz8-4. For phasing a crystal from the same condition was incubated in reservoir with 10% 5M NaI in EG, with a final concentrations of 10% EG and 500mM NaI, for 30sec and flash frozen. Phasing data were collected at CuKa
1	VAPOR DIFFUSION, SITTING DROP		290	RigakuReagents JCSG+ screen C6: 40% PEG 300, 100mM Sodium phosphate dibasic / citric acid pH 4.20: BuceA.00010.g.B1.PS01748 at 23.45mg/ml + 5mM NADP: cryo: direct: tray 285429c6, puck izz8-4. For phasing a crystal from the same condition was incubated in reservoir with 10% 5M NaI in EG, with a final concentrations of 10% EG and 500mM NaI, for 30sec and flash frozen. Phasing data were collected at CuKa