5MAF

Crystal structure of MELK in complex with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.976254
Spacegroup name	P 21 21 21
Unit cell lengths	59.913, 63.713, 91.292
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.250 - 2.800
R-factor	0.21207
Rwork	0.210
R-free	0.25919
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	In house MELK structure
RMSD bond length	0.007
RMSD bond angle	1.204
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.250	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.129	0.733
Number of reflections	9059
<I/σ(I)>	9.8	2.6
Completeness [%]	99.8	99.8
Redundancy	6	6.2
CC(1/2)	0.993	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	10-20% PEG 3350 or PEG 4000, 0.1 M BIS TRIS pH 6.5, 0.6M NaCl