6KIL

N21Q mutant thioredoxin from Halobacterium salinarum NRC-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-30
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	40.917, 43.283, 54.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.710 - 1.600
R-factor	0.1771
Rwork	0.177
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e0q
RMSD bond length	0.005
RMSD bond angle	1.051
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.064	0.383
Rmeas	0.069	0.413
Rpim	0.026	0.154
Number of reflections	13317	647
<I/σ(I)>	12.9
Completeness [%]	99.9	100
Redundancy	6.9	7
CC(1/2)	0.999	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1 M Tris-HCl buffer (pH8.5), 2.0 M ammonium sulfate, 12.7 mg/mL of protein