9IJB

Crystal structure and function analysis of a highly potential drug target 6-phosphogluconate dehydrogenase in Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	90
Detector technology	PIXEL
Collection date	2021-08-05
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 21 21 21
Unit cell lengths	95.991, 107.246, 137.023
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.811 - 2.740
R-factor	0.20069556817
Rwork	0.198
R-free	0.25096
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6xeq
RMSD bond length	0.011
RMSD bond angle	1.493
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.000	2.800
High resolution limit [Å]	2.740	7.460	2.750
Rmerge		0.075	0.972
Rmeas	0.171	0.078	0.015
Rpim	0.049	0.023	0.283
Number of reflections	37669	2059	1839
<I/σ(I)>	3.5
Completeness [%]	99.9	99.7	100
Redundancy	12.6	11.5	12.5
CC(1/2)	0.987	0.998	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	22.5% PEG3350, 100 mM di-Sodium malonate, 100 mM Tris (pH 8.0)