4OC3

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	101.566, 130.434, 159.017
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.520 - 1.790
R-factor	0.16135
Rwork	0.161
R-free	0.18108
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.020
RMSD bond angle	1.705
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	1.850
High resolution limit [Å]	1.790	1.790
Number of reflections	96266
Completeness [%]	97.6	84.8

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