6IW7

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	2018-05-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	210.634, 180.780, 95.926
Unit cell angles	90.00, 95.72, 90.00

Refinement procedure

Resolution	29.699 - 2.692
R-factor	0.193049314558
Rwork	0.192
R-free	0.24870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dzk
RMSD bond length	0.012
RMSD bond angle	1.079
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.025
High resolution limit [Å]	2.692	2.692
Number of reflections	96900	9595
<I/σ(I)>	8.04
Completeness [%]	98.6
Redundancy	4.9
CC(1/2)	0.376	0.986

Crystallization Conditions

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