5VUB

Pim1 Kinase in complex with a benzofuranone inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-01-24
Detector	RAYONIX MX-225
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	98.100, 98.100, 80.610
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.140 - 2.000
R-factor	0.1614
Rwork	0.160
R-free	0.18370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.932
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHENIX
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.144	32.111	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.068	0.023	0.439
Rmeas	0.074	0.025	0.477
Rpim	0.029	0.010	0.188
Number of reflections	29862
<I/σ(I)>	18.4	24.4	1.7
Completeness [%]	99.9	98.7	100
Redundancy	6.4	6.2	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	100MM CITRATE BUFFER, PH 5.5, 200MM NACL, 1M NH4HPO4