7EMG

Carbonyl Reductase Variant 4 (R123C/L209P/F183Y/V61K) from Serratia marcescens complexed with NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	C 2 2 21
Unit cell lengths	63.841, 120.299, 120.664
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.596 - 2.449
R-factor	0.2027
Rwork	0.200
R-free	0.25880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q7c
RMSD bond length	0.002
RMSD bond angle	0.489
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.449	2.449
Number of reflections	17156	849
<I/σ(I)>	15	4.1
Completeness [%]	99.0
Redundancy	12.8
CC(1/2)	0.969	0.954

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M Sodium formate; 0.1M Ammonium acetate; 0.1M Sodium citrate tribasic dihydrate; 0.1M Potassium sodium tartrate tetrahydrate; 0.1M Sodium oxamate; 0.1M Imidazole; 0.1M MES monohydrate (acid); pH 6.5; 12.5% v/v MPD; 12.5% PEG 1000; 12.5% w/v PEG 3350