4XRB

Crystal structure of Rv2671 from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	C 2 2 21
Unit cell lengths	71.355, 96.608, 75.525
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.358 - 1.900
R-factor	0.1768
Rwork	0.176
R-free	0.20050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p4g
RMSD bond length	0.018
RMSD bond angle	1.956
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.045	0.034	0.290
Rmeas	0.049	0.037	0.312
Rpim	0.019	0.015	0.116
Total number of observations	149934
Number of reflections	21013
<I/σ(I)>	15.8
Completeness [%]	99.3	89.5	100
Redundancy	7.1	6.1	7.3
CC(1/2)		0.998	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	25% PEG3350, 0.2M sodium chloride, 0.1M Bis(2-hydroxyethyl)-amino-tris(hydroxymethyl)-methane) pH6.5