6P02

Crystal structure of Mtb aspartate decarboxylase, 6-Chlorine pyrazinoic acid complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	130
Detector technology	PIXEL
Collection date	2018-11-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 31
Unit cell lengths	143.679, 143.679, 59.838
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.890 - 2.250
R-factor	0.13543
Rwork	0.134
R-free	0.16442
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c45
RMSD bond length	0.013
RMSD bond angle	1.606
Data reduction software	PROTEUM PLUS
Data scaling software	PROTEUM PLUS
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.890	2.330
High resolution limit [Å]	2.250	2.250
Number of reflections	65250	6314
<I/σ(I)>	8.03	1.9
Completeness [%]	99.5	96.47
Redundancy	5.7
CC(1/2)	0.993	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	290	MES, HEPES, PEG 3350, Ammonium Chloride