8B8H

Structure of DCS-resistant variant D322N of alanine racemase from M. tuberculosis in complex with 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	2018-12-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 41 21 2
Unit cell lengths	163.940, 163.940, 57.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.930 - 1.780
R-factor	0.2004
Rwork	0.199
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6scz
RMSD bond length	0.015
RMSD bond angle	1.107
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.960	1.910
High resolution limit [Å]	1.780	1.780
Rmerge		1.765
Rpim		0.569
Number of reflections	74924	3661
<I/σ(I)>	10.2
Completeness [%]	100.0
Redundancy	12.3
CC(1/2)	1.000	0.300

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, 10.5% (v/v) PEG Smear Broad, 4.3% (v/v) Glycerol