4BR3

Determination of potential scaffolds for human choline kinase alpha 1 by chemical deconvolution studies

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	73
Spacegroup name	P 21 21 21
Unit cell lengths	55.737, 122.254, 132.173
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.20904
Rwork	0.208
R-free	0.25764
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g15
RMSD bond length	0.010
RMSD bond angle	1.428
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.060	0.530
Number of reflections	46439
<I/σ(I)>	15	2.6
Completeness [%]	99.6	98.7
Redundancy	3.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1