6R1B

Crystal structure of UgpB from Mycobacterium tuberculosis in complex with glycerophosphocholine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-12-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	46.110, 169.860, 213.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.687 - 2.270
R-factor	0.208701378794
Rwork	0.206
R-free	0.25598
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mfi
RMSD bond length	0.006
RMSD bond angle	0.663
Data reduction software	XDS (0.0.5)
Data scaling software	XDS (0.0.5)
Phasing software	PHASER (1.12_2829)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.690	2.330
High resolution limit [Å]	2.270	2.270
Number of reflections	78213
<I/σ(I)>	10.3
Completeness [%]	99.2
Redundancy	7.8
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295.15	0.2 M MgCl2, 0.1 M Tris pH 8.5, 20% PEG 8,000, 10 mM Glycerol-3-phosphocholine