4X7L

Co-crystal Structure of PERK bound to 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-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)	1.00
Spacegroup name	P 41 21 2
Unit cell lengths	82.045, 82.045, 128.371
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.020 - 1.900
R-factor	0.1716
Rwork	0.171
R-free	0.19320
RMSD bond length	0.008
RMSD bond angle	1.122
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	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.076	0.039	0.918
Total number of observations	353815
Number of reflections	35287
<I/σ(I)>	11.3
Completeness [%]	99.7	98.1	100
Redundancy	10	9.8	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.18M Na/K Tartrate, 0.1M MES pH 6.5