4XT6

Crystal structure of Rv2671 from Mycobacterium tuberculosis in complex with the tetrahydropteridine ring of tetrahydrofolate (THF)

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	2013-02-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	C 2 2 21
Unit cell lengths	70.428, 96.016, 76.107
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.612 - 1.850
R-factor	0.199
Rwork	0.197
R-free	0.24210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p4g
RMSD bond length	0.008
RMSD bond angle	1.229
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	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.053	0.033	0.274
Rmeas	0.056	0.035	0.290
Rpim	0.019	0.013	0.095
Total number of observations	194557
Number of reflections	22264
<I/σ(I)>	15.1
Completeness [%]	99.4	90.8	100
Redundancy	8.7	7.5	9
CC(1/2)		0.998	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.2M Sodium chloride, 25% PEG 3350, 0.1M Bis-Tris pH 6.5