6VXR

Structure of Maternal embryonic leucine zipper kinase bound to LDSM276

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96858
Spacegroup name	P 21 21 21
Unit cell lengths	52.124, 70.159, 102.067
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.840 - 2.100
R-factor	0.2206
Rwork	0.219
R-free	0.24830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ih9
RMSD bond length	0.004
RMSD bond angle	1.215
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.850	19.840	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.095	0.060	2.679
Rmeas	0.099	0.063	2.788
Rpim	0.028	0.019	0.764
Total number of observations		3223	24678
Number of reflections	25981	311	1871
<I/σ(I)>	13.6	41.9	1.1
Completeness [%]	99.9	91.2	100
Redundancy	12.8	10.4	13.2
CC(1/2)	0.999	0.998	0.506

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG 1,500