3CTF

Crystal structure of oxidized GRX2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	48.770, 48.770, 96.446
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.050 - 2.100
R-factor	0.222
Rwork	0.222
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c1r
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	AUTOMAR
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.050	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.060	0.274
Number of reflections	12610
<I/σ(I)>	7.1	2.3
Completeness [%]	97.2	95.3
Redundancy	3.56	3.57

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	289	30% PEG 4000, 0.1M NAAC, 0.2M NH4AC, VAPOR DIFFUSION, HANGING DROP, pH 4.60, temperature 289K