7C13

beta1 domain-swapped structure of monothiol cGrx1(C16S)

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	2012-07-09
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 32 2 1
Unit cell lengths	153.424, 153.424, 67.898
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.838 - 2.799
R-factor	0.2147
Rwork	0.212
R-free	0.24540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lwj 7c10
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.850
High resolution limit [Å]	2.799	7.560	2.800
Rmerge	0.153	0.069	0.446
Number of reflections	22865	1223	1120
<I/σ(I)>	6
Completeness [%]	99.8	99.9	99.3
Redundancy	7.8	10.2	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Sodium phosphate/Citric acid pH4.2, 0.4M Potassium phosphate (dibasic)/1.6M Sodium phosphate(monobasic)