4X7O

Co-crystal Structure of PERK bound to 1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone 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]	100
Detector technology	CCD
Collection date	2012-04-05
Detector	ADSC QUANTUM 315
Wavelength(s)	0.99999
Spacegroup name	P 32 2 1
Unit cell lengths	125.366, 125.366, 58.203
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.650
R-factor	0.2
Rwork	0.199
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x7j
RMSD bond length	0.006
RMSD bond angle	1.031
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.740
High resolution limit [Å]	2.650	5.710	2.650
Rmerge	0.091	0.057	0.677
Total number of observations	132638
Number of reflections	15481
<I/σ(I)>	8.3
Completeness [%]	99.7	100	97.5
Redundancy	8.6	8.1	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.15M NaCl, 0.1M MES pH 6.5, 12% PEG-3350