8BOW

X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with an inhibitor 617

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	90
Detector technology	PIXEL
Collection date	2015-08-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	I 2 2 2
Unit cell lengths	101.281, 130.000, 159.492
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.250 - 1.580
R-factor	0.18082
Rwork	0.181
R-free	0.19789
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3bi1
RMSD bond length	0.011
RMSD bond angle	1.508
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC (5.8.0135)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.670
High resolution limit [Å]	1.580	1.580
Rmerge	0.055	0.710
Rmeas	0.061	0.793
Number of reflections	143725	22658
<I/σ(I)>	17.86	1.98
Completeness [%]	99.5	97.9
Redundancy	5.2	4.98
CC(1/2)	0.999	0.805

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	33% (v/v) pentaerythritol propoxylate PO/OH 5/4 1 % (w/v) PEG 3350 100 mM Tris-HCl, pH 8.0