8RP4

Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis (D156A mutant)

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	2023-02-23
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	180.473, 78.745, 58.943
Unit cell angles	90.00, 92.15, 90.00

Refinement procedure

Resolution	90.173 - 1.640
Rwork	0.179
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.113
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.173	90.170	1.670
High resolution limit [Å]	1.640	8.980	1.640
Rmerge	0.093	0.023	2.090
Rmeas	0.110	0.027	2.456
Rpim	0.058	0.014	1.283
Number of reflections	99692	654	4868
<I/σ(I)>	9.9
Completeness [%]	99.0
Redundancy	6.9	6.8	7.1
CC(1/2)	0.998	1.000	0.372

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295.15	0.03 M magnesium chloride hexahydrate, 0.03 M calcium chloride dihydrate, 20 % (v/v) ethylene glycol, 10 % (w/v) PEG 8000, 0.1 M sodium HEPES-MOPS,