5U8P

Crystal structure of a short chain dehydrogenase from Burkholderia cenocepacia J2315 in complex with NAD

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	C 1 2 1
Unit cell lengths	92.160, 103.080, 87.000
Unit cell angles	90.00, 120.68, 90.00

Refinement procedure

Resolution	31.416 - 1.400
R-factor	0.1171
Rwork	0.117
R-free	0.13730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jyd native structure of same taraget
RMSD bond length	0.008
RMSD bond angle	1.010
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((dev_2650))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.416	31.416	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.062	0.039	0.296
Rmeas	0.071	0.045	0.349
Total number of observations	567351
Number of reflections	135756	1554	9907
<I/σ(I)>	15.73	30.81	4.52
Completeness [%]	98.9	97.1	97.6
Redundancy	4.179	3.947	3.684
CC(1/2)	0.998	0.997	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	Morpheus screen, D9: 10% w/v PEG 20 000, 20% v/v PEG MME 550: 20mM of each 1,6-hexanediol, 1-butanol, (RS)-1,2- propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol: 100mM bicine/Trizma base pH 8.5: BuceA.00010.v.B2.PS01749 at 21.12 mg/ml + 4mM NAD: cryo: direct: tray 2486004d9, puck PLT0-10