5O5T

X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a urea based inhibitor PSMA 1007

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9796
Spacegroup name	I 2 2 2
Unit cell lengths	101.657, 130.159, 159.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.380 - 1.430
R-factor	0.13884
Rwork	0.138
R-free	0.17280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.829
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.380	1.450
High resolution limit [Å]	1.430	1.430
Rmerge	0.032	0.656
Rpim	0.015	0.362
Number of reflections	183216	7062
<I/σ(I)>	23.6	1.7
Completeness [%]	95.2	74.9
Redundancy	5.1	3.7
CC(1/2)	1.000	0.780

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293.15	34 % (v/v) pentaerythritol propoxylate PO/OH 5/4, 2 % (w/v) PEG 3350, 100 mM Tris-HCl, pH 8.0.