7V0H

Crystal Structure of Putative glucose 1-dehydrogenase from Burkholderia cenocepacia in complex with NADP and a potential reaction product

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	2016-09-29
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	84.720, 116.660, 180.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.080 - 1.550
R-factor	0.1388
Rwork	0.139
R-free	0.15910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo structure 4mow as per MoRDa
RMSD bond length	0.009
RMSD bond angle	1.021
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.091	0.037	0.460
Rmeas	0.099	0.041	0.505
Number of reflections	257945	3106	18902
<I/σ(I)>	13.54	29.46	3.53
Completeness [%]	99.7	97.3	99.9
Redundancy	6.202	5.798	5.979
CC(1/2)	0.998	0.999	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	RigakuReagents MCSG1 screen, condition C7: 200mM CaCl2, 100mM TrisBase/HCl pH 8.5, 25% (w/V) PEG 4000: BuceA.00010.f.B1.PW37227 at 19.9mg/ml + 4mM NADP: tray: 274300 C7: cryo: 15% EG + NADP: puck: PWJ4-6.