7OOX

Crystal structure of PIM1 in complex with ARC-3126

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	94.804, 94.804, 80.399
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.400 - 1.970
R-factor	0.1811
Rwork	0.179
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j2i
RMSD bond length	0.014
RMSD bond angle	1.454
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]	47.400	47.400	2.040
High resolution limit [Å]	1.970	7.630	1.970
Rmerge	0.120	0.036	0.679
Rmeas	0.150	0.041	0.857
Rpim	0.066	0.018	0.381
Number of reflections	29127	534	2853
<I/σ(I)>	9.4		2
Completeness [%]	100.0	99.7	100
Redundancy	5	4.9	4.9
CC(1/2)	0.995	0.999	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	1 M ammonium phosphate dibasic, 0.1 M acetate pH 4.5