5NRQ

Mtb TMK crystal structure in complex with compound 33

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-09
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.87290
Spacegroup name	P 32
Unit cell lengths	73.850, 73.850, 72.350
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.925 - 2.100
R-factor	0.1801
Rwork	0.178
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4unr
RMSD bond length	0.007
RMSD bond angle	0.846
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.150
High resolution limit [Å]	2.100	2.100
Rmeas	0.074	1.071
Number of reflections	25255
<I/σ(I)>	12.03	1.26
Completeness [%]	98.0	99.1
Redundancy	3.65	3.45
CC(1/2)	0.999	0.432

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M HEPES pH 7.5, 4.3 M NaCl