7OPS

Crystal structure of haspin in complex with ZW282 (compound 2a)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	78.130, 79.106, 80.245
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.700 - 2.380
R-factor	0.179
Rwork	0.176
R-free	0.22850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g35
RMSD bond length	0.011
RMSD bond angle	1.278
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]	45.700	45.700	2.510
High resolution limit [Å]	2.380	7.530	2.380
Rmerge	0.157	0.044	0.884
Rmeas	0.185	0.048	1.053
Rpim	0.071	0.019	0.402
Number of reflections	20503	744	2925
<I/σ(I)>	9.4		2
Completeness [%]	99.8	99.7	99.5
Redundancy	6.6	6.1	6.7
CC(1/2)	0.995	0.999	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	60% MPD, 0.1M SPG 6.5