5NR7

Mtb TMK crystal structure in complex with compound 43

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9763
Spacegroup name	P 32
Unit cell lengths	73.630, 73.630, 72.860
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.984 - 2.350
R-factor	0.194
Rwork	0.192
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4unr
RMSD bond length	0.002
RMSD bond angle	0.474
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	2.410
High resolution limit [Å]	2.350	2.350
Rmeas	0.015	1.267
Number of reflections	18395	1359
<I/σ(I)>	11.11	1.63
Completeness [%]	100.0	100
Redundancy	8.46	8.41
CC(1/2)	0.998	0.375

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