4OC1

X-ray structure of of human glutamate carboxypeptidase II (GCPII) in a complex with COIBzL, a urea-based inhibitor (2S)-2-[({(1S)-1-carboxy-2-[(2S)-oxiran-2-yl]ethyl}carbamoyl)amino]-6-[(4-iodobenzoyl)amino]hexanoic acid

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	2009-06-24
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	I 2 2 2
Unit cell lengths	101.396, 130.353, 158.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.480 - 1.750
R-factor	0.16832
Rwork	0.168
R-free	0.19294
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.019
RMSD bond angle	1.722
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	1.810
High resolution limit [Å]	1.750	1.750
Number of reflections	105692
Completeness [%]	99.8	99

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