7X8X

structural insights into Mycobacterium tuberculosis ClpP1P2 inhibition by Cediranib: implications for developing antimicrobial agents targeting Clp protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	207.510, 182.500, 188.700
Unit cell angles	90.00, 95.02, 90.00

Refinement procedure

Resolution	33.310 - 3.240
R-factor	0.1824
Rwork	0.179
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6iw7
RMSD bond length	0.023
RMSD bond angle	2.270
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.310	3.356
High resolution limit [Å]	3.240	3.240
Number of reflections	110784	11044
<I/σ(I)>	9.99
Completeness [%]	99.6
Redundancy	2
CC(1/2)	0.998	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	1.5M ammonium sulphate and 0.1M Mes