5NQ5

Mtb TMK crystal structure in complex with compound 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97857
Spacegroup name	P 32 2 1
Unit cell lengths	71.390, 71.390, 133.750
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.583 - 2.850
R-factor	0.2027
Rwork	0.201
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4unp
RMSD bond length	0.001
RMSD bond angle	0.302
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	2.920
High resolution limit [Å]	2.850	2.850
Rmeas	0.063	1.276
Number of reflections	9634	681
<I/σ(I)>	16.97	1.59
Completeness [%]	99.5	99.6
Redundancy	7.36	7.73
CC(1/2)	0.999	0.725

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES pH 7.5, 10 % PEG 6000, 5 % MPD