7AAW

Thioredoxin Reductase from Bacillus cereus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.96862
Spacegroup name	P 41 21 2
Unit cell lengths	94.980, 94.980, 214.622
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.720 - 2.250
R-factor	0.1804
Rwork	0.178
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gcm
RMSD bond length	0.007
RMSD bond angle	0.941
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.720	2.320
High resolution limit [Å]	2.250	2.250
Rmerge	0.068	0.964
Rmeas	0.076	1.075
Rpim	0.033	0.466
Number of reflections	47043	4327
<I/σ(I)>	14.4
Completeness [%]	99.3	100
Redundancy	5	5.2
CC(1/2)	0.999	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	298	14% w/v PEG5000MME, 0,10 M magnesium acetate, 0,10 M sodium citrate pH 5.8