4X7H

Co-crystal Structure of PERK bound to N-{5-[(6,7-dimethoxyquinolin-4-yl)oxy]pyridin-2-yl}-1-methyl-3-oxo-2-phenyl-5-(pyridin-4-yl)-2,3-dihydro-1H-pyrazole-4-carboxamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	80
Detector technology	CCD
Collection date	2008-08-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	81.428, 81.428, 127.933
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.810 - 2.000
R-factor	0.202
Rwork	0.201
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zy4
RMSD bond length	0.005
RMSD bond angle	1.143
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.097	0.070
Total number of observations	410972
Number of reflections	29688
<I/σ(I)>	12.3
Completeness [%]	100.0	99.8	100
Redundancy	13.8	13.1	10.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	14% PEG 3350, 0.3M Sodium Sulfate, 0.1M BTP pH 6.5