4OC4

X-ray structure of of human glutamate carboxypeptidase II (GCPII) in a complex with CPIBzL, a urea-based inhibitor N~2~-{[(1S)-1-carboxy-2-(pyridin-4-yl)ethyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	101.441, 130.459, 159.063
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 1.660
R-factor	0.15922
Rwork	0.159
R-free	0.19069
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	1.558
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.720
High resolution limit [Å]	1.660	1.660
Number of reflections	123183
Completeness [%]	99.3	93.6

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, VAPOR DIFFUSION, HANGING DROP, temperature 293K