4XT7

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

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	CCD
Collection date	2013-10-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.98011
Spacegroup name	C 2 2 21
Unit cell lengths	69.017, 93.128, 74.572
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.564 - 2.300
R-factor	0.1768
Rwork	0.174
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p4g
RMSD bond length	0.010
RMSD bond angle	1.364
Data reduction software	HKL-3000
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	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.085	0.040	0.353
Rmeas	0.092	0.043	0.379
Rpim	0.034	0.017	0.139
Total number of observations	81136
Number of reflections	11070
<I/σ(I)>	9.2
Completeness [%]	100.0	100	100
Redundancy	7.3	6.6	7.4
CC(1/2)		0.997	0.957

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 pH6.5