4XT8

Crystal structure of Rv2671 from Mycobacterium tuberculosis in complex with NADP+ and trimetrexate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-10-20
Detector	MAR scanner 300 mm plate
Wavelength(s)	0.98011
Spacegroup name	C 2 2 21
Unit cell lengths	69.391, 93.612, 74.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.806 - 1.950
R-factor	0.1804
Rwork	0.178
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p4g
RMSD bond length	0.009
RMSD bond angle	1.299
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	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.080	0.047	0.288
Total number of observations	155567
Number of reflections	18001
<I/σ(I)>	15.3
Completeness [%]	99.9	99.3	100
Redundancy	8.6	8.3	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.2M sodium chloride, 25% PEG3350, 0.1M Bis-Tris pH 6.5