4PVV

Micobacterial Adenosine Kinase in complex with inhibitor

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)	0.97826
Spacegroup name	P 31 1 2
Unit cell lengths	46.985, 46.985, 244.250
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.690 - 2.500
R-factor	0.2679
Rwork	0.264
R-free	0.34110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	2.236
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (11.0.02)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.417	40.690	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge		0.031	0.226
Rpim		0.014	0.087
Total number of observations		2822	13410
Number of reflections	10333
<I/σ(I)>	12.3	15.8	6.8
Completeness [%]	92.3	98.9	100
Redundancy	8.2	7.1	8.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1