6C9R

Mycobacterium tuberculosis adenosine kinase bound to (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-(thiophen-3-yl)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03320
Spacegroup name	P 21 21 21
Unit cell lengths	75.236, 81.984, 158.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.380 - 2.100
R-factor	0.182
Rwork	0.181
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pkm
RMSD bond length	0.008
RMSD bond angle	0.781
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.380	2.180
High resolution limit [Å]	2.102	2.100
Rmerge	0.059	0.315
Number of reflections	57583
<I/σ(I)>	11.89	3.43
Completeness [%]	99.7	97.9
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	5.0 M sodium formate