7CAW

Crystal structure of bacterial reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-20
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	89.599, 89.599, 239.766
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.792 - 1.876
R-factor	0.1605
Rwork	0.160
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4iiu
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.792	40.792	1.990
High resolution limit [Å]	1.876	5.590	1.880
Rmerge	0.047	0.040	0.105
Rmeas	0.058	0.049	0.140
Number of reflections	165899	6453	19203
<I/σ(I)>	16.59	26.79	5.53
Completeness [%]	94.0	96.8	67.2
Redundancy	2.836	3.053	1.497
CC(1/2)	0.996	0.995	0.976

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	290	1% w/v Trypton, 0.05M HEPES, 12% PEG 3350