5TQV

Crystal structure of NADP-dependent carbonyl reductase from Burkholderia multivorans

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 21
Unit cell lengths	58.710, 79.250, 86.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.527 - 1.650
R-factor	0.1678
Rwork	0.167
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5idq
RMSD bond length	0.006
RMSD bond angle	0.763
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((dev_2499))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.055	0.035	0.577
Number of reflections	49378
<I/σ(I)>	17.98	38.65	3.06
Completeness [%]	99.8	95.3	99.9
Redundancy	6.07
CC(1/2)	0.999	0.997	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	MORPHEUS A6: 10% w/v PEG8000, 20% v/v ethylene glycol, 30mM MgCl2, 30mM CaCl2, 100mM MOPS/HEPES-NA pH 7.5; protein conc 23.4mg/mL, direct cryo, puck gdy5-4, source plate 274121a6