5NRN

Mtb TMK crystal structure in complex with compound 3

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	2016-03-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918400
Spacegroup name	P 41 21 2
Unit cell lengths	130.230, 130.230, 120.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.043 - 2.200
R-factor	0.1735
Rwork	0.172
R-free	0.19920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4unr
RMSD bond length	0.006
RMSD bond angle	0.740
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	2.260
High resolution limit [Å]	2.200	2.200
Rmeas	0.057	1.399
Number of reflections	52835	3792
<I/σ(I)>	24.45	1.69
Completeness [%]	99.8	98.6
Redundancy	6.55	6.66
CC(1/2)	1.000	0.760

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