4X7J

Co-crystal Structure of PERK with 2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	80
Detector technology	IMAGE PLATE
Collection date	2009-06-22
Detector	MAR scanner 300 mm plate
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	81.020, 81.020, 127.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.640 - 2.300
R-factor	0.1964
Rwork	0.195
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x7h
RMSD bond length	0.005
RMSD bond angle	0.964
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.067	0.039	0.552
Total number of observations	108208
Number of reflections	19528
<I/σ(I)>	13.1
Completeness [%]	99.6	97.1	99.8
Redundancy	5.5	5.2	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.6M Na/K Tartrate