4O1G

MTB adenosine kinase in complex with gamma-Thio-ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-15
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	54.843, 72.410, 82.430
Unit cell angles	90.00, 99.44, 90.00

Refinement procedure

Resolution	40.660 - 1.500
R-factor	0.1868
Rwork	0.186
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.486
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.660		1.580
High resolution limit [Å]	1.490	4.450	1.490
Rmerge	0.032	0.021	0.606
Rmeas		0.025	0.701
Number of reflections	51801	1998	8321
<I/σ(I)>	21.29	59.58	2.26
Completeness [%]	99.6	99	98.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1