4G31

Crystal Structure of GSK6414 Bound to PERK (R587-R1092, delete A660-T867) at 2.28 A Resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-18
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 61 2 2
Unit cell lengths	101.119, 101.119, 158.831
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.650 - 2.280
R-factor	0.2048
Rwork	0.204
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.989
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (Phenix)
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.370
High resolution limit [Å]	2.280	2.280
Rmerge	0.060	0.395
Number of reflections	22515
<I/σ(I)>		8.71
Completeness [%]	99.7	100
Redundancy	14.5	15.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	100 mM BTP, pH 7.0, 3.5-4.9 M linear gradient of ammonium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 277K