4Y7F

Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with Mn2+, uridine-diphosphate-glucose (UDP-Glc) and 3-(phosphonooxy)propanoic acid (PPA) - GpgS Mn2+ UDP-Glc PPA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	I 41
Unit cell lengths	97.940, 97.940, 126.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.250 - 3.231
R-factor	0.1717
Rwork	0.170
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4dec
RMSD bond length	0.011
RMSD bond angle	1.305
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.250	3.310
High resolution limit [Å]	3.230	3.230
Rmerge	0.119	0.870
Number of reflections	9590
<I/σ(I)>	8.97	1.5
Completeness [%]	99.7	99.69
Redundancy	6.7	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	14% PEG 8,000, 0.3-0.5 M Li sulfate