6SCZ

Mycobacterium tuberculosis alanine racemase inhibited by DCS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 41 21 2
Unit cell lengths	164.178, 164.178, 57.742
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.090 - 1.570
R-factor	0.1524
Rwork	0.150
R-free	0.18970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xfc
RMSD bond length	0.007
RMSD bond angle	0.871
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (dev_3765)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	164.180	1.600
High resolution limit [Å]	1.570	1.570
Rmerge	0.126	0.471
Number of reflections	109883	5434
<I/σ(I)>	9.93
Completeness [%]	100.0
Redundancy	12.41
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	291	100 mM sodium MES buffer pH 6.2, 150 mM CaCl, 10% (v/v) PEG Smear Broad, 3% (v/v) Glycerol