9RLB

Crystal structure of FGD2 from Mycobacterium tuberculosis in complex with TEW and Para isopropylaniline (fragment a6-11)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	99
Detector technology	PIXEL
Collection date	2023-02-18
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	89.007, 92.401, 98.517
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.500 - 1.890
R-factor	0.1393
Rwork	0.138
R-free	0.16350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.011
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.400	1.930
High resolution limit [Å]	1.890	1.890
Rmeas		1.460
Rpim	0.038	0.429
Number of reflections	65746	4183
<I/σ(I)>	13.4	1
Completeness [%]	100.0
Redundancy	13.5
CC(1/2)	0.996	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277.15	0.1M MES imidazole buffer pH 6.5, 0.09M Halogens mixture, 30% Morpheus precipitant mix 2. Morpheus screen condition B2