7A9A

Crystal structure of rubredoxin B (Rv3250c) from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 1
Unit cell lengths	21.035, 61.322, 76.910
Unit cell angles	90.15, 90.32, 93.75

Refinement procedure

Resolution	47.950 - 1.170
R-factor	0.1554
Rwork	0.154
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pya
RMSD bond length	0.004
RMSD bond angle	0.657
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	MoRDa
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.950	1.310
High resolution limit [Å]	1.170	1.170
Rmerge	0.135	2.077
Rmeas	0.160	2.466
Rpim	0.086	1.312
Number of reflections	119411	119411
<I/σ(I)>	4.69	0.55
Completeness [%]	93.2	90.95
Redundancy	3.5	3.5
CC(1/2)	0.994	0.295

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	100 mM Tris-HCl, 50 mM zinc acetate, 25 % PEG 3350