9RZA

Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis in complex with 2-(3-(3-Methoxybenzyloxy)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	2024-11-13
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.953731
Spacegroup name	I 4 2 2
Unit cell lengths	276.277, 276.277, 388.791
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	196.124 - 2.200
Rwork	0.202
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.536
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0415)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	225.210	225.210	2.240
High resolution limit [Å]	2.200	12.050	2.200
Rmerge	0.314	0.065	4.045
Rpim	0.061	0.013	1.082
Number of reflections	373895	2531	18398
<I/σ(I)>	9
Completeness [%]	100.0
Redundancy	27.7
CC(1/2)	0.997	0.999	0.473

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