5U1P

Crystal structure of NADP-dependent carbonyl reductase from Burkholderia multivorans in complex with NADP

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	2016-07-05
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	53.340, 90.310, 50.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.539 - 1.900
R-factor	0.1531
Rwork	0.149
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5idq
RMSD bond length	0.006
RMSD bond angle	0.827
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.050	0.023	0.539
Number of reflections	19862
<I/σ(I)>	23.01	58.12	3.52
Completeness [%]	99.2	86	100
Redundancy	6.1
CC(1/2)	0.999	0.999	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	MORPHEUS A10: 10% w/v PEG 8000, 20% v/v EG, 30mM MgCl2, 20mM, CaCl2, 100mM bicene/Trizma base pH 8.5, 4mM NADP; protein conc. 23.4mg/mL, direct cryo, puck/pin gdy5-3