4LMU

Crystal structure of Pim1 in complex with the inhibitor Quercetin (resulting from displacement of SKF86002)

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	2012-10-30
Detector	RAYONIX MX-225
Wavelength(s)	1.0
Spacegroup name	P 65
Unit cell lengths	97.420, 97.420, 80.580
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.710 - 2.380
R-factor	0.1717
Rwork	0.170
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3umw
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.191	48.710	2.510
High resolution limit [Å]	1.981	7.530	2.380
Rmerge		0.036	0.365
Rmeas		0.041	0.408
Rpim		0.018	0.181
Total number of observations		2829	12877
Number of reflections	17553
<I/σ(I)>	14	25.2	4.3
Completeness [%]	100.0	99.6	100
Redundancy	5.1	4.9	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	100MM CITRATE BUFFER PH 5.5, 200MM REMARK 280 NACL, 1M NH4HPO4. Co-crystallised in the presence of 2mM SKF86002. Then these crystals were soaked with 2mM inhibitor dissolved in DMSO., VAPOR DIFFUSION, HANGING DROP, temperature 293K