4X7K

Co-crystal Structure of PERK bound to 4-{2-amino-3-[5-fluoro-2-(methylamino)quinazolin-6-yl]-4-methylbenzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	80
Detector technology	CCD
Collection date	2011-06-06
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9774
Spacegroup name	P 41 21 2
Unit cell lengths	81.757, 81.757, 128.621
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.880 - 1.800
R-factor	0.1771
Rwork	0.176
R-free	0.19570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x7j
RMSD bond length	0.008
RMSD bond angle	1.057
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.102	0.060	0.954
Total number of observations	426553
Number of reflections	41166
<I/σ(I)>	8.3
Completeness [%]	100.0	100	100
Redundancy	10.4	9.7	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.18M Na/K Tartrate, 5% PEG-3350, 0.1M HEPES pH 7.0