7OOW

Crystal structure of PIM1 in complex with ARC-1415

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 65
Unit cell lengths	98.614, 98.614, 80.729
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.700 - 1.950
R-factor	0.1614
Rwork	0.160
R-free	0.18380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j2i
RMSD bond length	0.013
RMSD bond angle	1.412
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.700	42.700	2.020
High resolution limit [Å]	1.950	7.550	1.950
Rmerge	0.099	0.090	0.948
Rmeas	0.120	0.099	1.121
Rpim	0.052	0.041	0.494
Number of reflections	32555	577	3196
<I/σ(I)>	11		3.1
Completeness [%]	99.9	98.8	99.9
Redundancy	5.1	5.1	5
CC(1/2)	0.995	0.990	0.734

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	15%(w/v) PEG 10000, 0.2M magnesium chloride, 0.1M tris pH 7.9