4O1L

Human Adenosine Kinase in complex with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91502
Spacegroup name	P 21 21 2
Unit cell lengths	67.310, 156.590, 58.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	156.590 - 2.500
R-factor	0.19962
Rwork	0.196
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.658
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	156.590	52.197	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge		0.047	0.262
Rpim		0.027	0.154
Total number of observations		3287	14131
Number of reflections	22043
<I/σ(I)>	10.9	18.4	4.5
Completeness [%]	99.9	98.8	100
Redundancy	4.7	4.2	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1