4X7N

Co-crystal Structure of PERK bound to 4-[2-amino-4-methyl-3-(2-methylquinolin-6-yl)benzoyl]-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-07-13
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 41 21 2
Unit cell lengths	81.576, 81.576, 128.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.790 - 2.350
R-factor	0.211
Rwork	0.209
R-free	0.24540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x7j
RMSD bond length	0.008
RMSD bond angle	1.062
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	2.430
High resolution limit [Å]	2.350	5.060	2.350
Rmerge	0.130	0.058	0.604
Total number of observations	87641
Number of reflections	18581
<I/σ(I)>	5.9
Completeness [%]	98.6	96.3	92.7
Redundancy	4.7	4.6	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.4M Na/K Tartrate, 0.1M HEPES pH 7.0