7C12

beta1 domain-swapped structure of monothiol cGrx1(C16S)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 31
Unit cell lengths	67.547, 67.547, 72.616
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.773 - 2.803
R-factor	0.23
Rwork	0.225
R-free	0.27890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c10
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.100	0.049	0.473
Rmeas	0.108	0.052	0.542
Rpim	0.039	0.017	0.257
Total number of observations	62576
Number of reflections	9065	447	448
<I/σ(I)>	14.5
Completeness [%]	99.5	98.9	98.9
Redundancy	6.9	9.2	4
CC(1/2)		0.998	0.128

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M HEPES pH7.5, 20% PEG 400, 8% PEG 8000