9RZ1

Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis in complex with 2-(4-(2-Phenylethoxy)phenylthiol)propanoyl-CoA

This is a non-PDB format compatible entry.

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	2024-09-20
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.953731
Spacegroup name	I 4 2 2
Unit cell lengths	276.859, 276.859, 389.854
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	138.814 - 2.300
Rwork	0.201
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.635
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	225.730	225.730	2.340
High resolution limit [Å]	2.300	12.600	2.300
Rmerge	0.377	0.075	4.730
Rpim	0.073		0.897
Number of reflections	329823	2229	16226
<I/σ(I)>	8.5		0.8
Completeness [%]	100.0	99.9
Redundancy	27.7
CC(1/2)	0.996	0.999	0.423

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295.15	4 M ammonium acetate, 0.1 M Bis-Trispropane, pH 7.0