4HS1

High-resolution crystal structure of Glutaredoxin like protein NrdH from Mycobacterium tuberculosis.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-27
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.71255
Spacegroup name	P 21 21 2
Unit cell lengths	51.595, 47.705, 26.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.853 - 0.870
R-factor	0.1288
Rwork	0.128
R-free	0.14360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f2i
RMSD bond length	0.023
RMSD bond angle	2.177
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.853	23.850	0.920
High resolution limit [Å]	0.870	2.750	0.870
Rmerge	0.064	0.035	0.940
Number of reflections	53538
<I/σ(I)>	16.4	59.6	1.9
Completeness [%]	99.8
Redundancy	9.2	12.6	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277.15	0.2M Ammonium Nitrate, 20% PEG 3350, 10mM Tris, 50mM NaCl, 1% Glycerol, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K