4XT4

Crystal structure of Rv2671 from Mycobacteirum tuberculosis in complex with dihydropteridine ring of dihydropteroic acid

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	2014-12-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97924
Spacegroup name	C 2 2 21
Unit cell lengths	70.281, 94.427, 75.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.140 - 1.891
R-factor	0.1895
Rwork	0.188
R-free	0.22140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2p4g
RMSD bond length	0.008
RMSD bond angle	1.241
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	1.920
High resolution limit [Å]	1.890	5.130	1.890
Rmerge	0.070	0.030	0.585
Rmeas	0.074	0.032	0.631
Rpim	0.024	0.011	0.233
Total number of observations	189305
Number of reflections	20431
<I/σ(I)>	8.6
Completeness [%]	99.5	99.6	93.4
Redundancy	9.3	8.9	6.6
CC(1/2)		0.999	0.923

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