9YYF

Crystal structure of M. tuberculosis ProRS bound to compound 4b

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9786
Spacegroup name	P 1 2 1
Unit cell lengths	86.016, 60.115, 138.651
Unit cell angles	90.00, 90.64, 90.00

Refinement procedure

Resolution	49.270 - 2.100
R-factor	0.2001
Rwork	0.198
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.469
Data reduction software	XDS
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.160
High resolution limit [Å]	2.100	5.750	2.120
Rmerge	0.112	0.066	1.091
Rmeas	0.122	0.072	1.230
Rpim	0.048	0.028	0.556
Number of reflections	82090	4301	4062
<I/σ(I)>	7.7
Completeness [%]	99.9	100	99.3
Redundancy	6.3	6.9	4.4
CC(1/2)	0.984	0.990	0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M CALCIUM ACETATE HYDRATE, 20 % (W/V) PEG3350