5VPS

Crystal structure of an SDR from Burkholderia ambifaria in complex with NADPH with a TCEP adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 42 21 2
Unit cell lengths	64.090, 64.090, 119.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.000 - 1.450
R-factor	0.149
Rwork	0.148
R-free	0.16400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5idx
RMSD bond length	0.006
RMSD bond angle	1.146
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((DEV_2744: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.051	0.022	0.574
Rmeas		0.023	0.619
Number of reflections	44832	596	3280
<I/σ(I)>	30	76.59	3.44
Completeness [%]	100.0	99.2	100
Redundancy	10.158	9.089	7.15
CC(1/2)	1.000	1.000	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	MCSG1 G4 (291317g4): 100mM Potassium tartrate, 20% PEG3350, 8mM NADP, protein conc. 20.8mg/mL, cryo 20% ethylene glycol: puck ID opk4-15