5GMO

X-ray structure of carbonyl reductase SsCR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	47.648, 52.862, 140.141
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.401 - 2.304
R-factor	0.1848
Rwork	0.182
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pvd
RMSD bond length	0.007
RMSD bond angle	1.034
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.000
High resolution limit [Å]	2.300
Rmerge	0.069
Number of reflections	16249
<I/σ(I)>	26.7
Completeness [%]	99.8
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2 M Lithium sulfate monohydrate, 0.1 M TRIS hydrochloride, 30%(w/v) Polyethylene glycol 4000