8AHW

Structure of DCS-resistant variant D322N of alanine racemase from Mycobacterium tuberculosis

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	2018-02-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 41 21 2
Unit cell lengths	165.320, 165.320, 57.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.350 - 1.580
R-factor	0.2277
Rwork	0.227
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6scz
RMSD bond length	0.008
RMSD bond angle	1.032
Data reduction software	XDS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.350	1.630
High resolution limit [Å]	1.580	1.580
Rmerge	0.075	2.540
Number of reflections	109449	10809
<I/σ(I)>	21.5
Completeness [%]	100.0
Redundancy	12.3
CC(1/2)	1.000	0.600

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, 9% (v/v) PEG Smear Broad, 2% (v/v) Glycerol