6EZ9

X-ray structure of human glutamate carboxypeptidase II (GCPII) - the E424M inactive mutant, in complex with a inhibitor JHU3372

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	101.742, 130.449, 159.796
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.610
R-factor	0.16336
Rwork	0.163
R-free	0.18147
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3bi1
RMSD bond length	0.015
RMSD bond angle	1.684
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.710
High resolution limit [Å]	1.610	1.610
Rmerge	0.086	0.382
Rmeas	0.095	0.423
Number of reflections	132737	20491
<I/σ(I)>	9.77	1.99
Completeness [%]	97.6	94.2
Redundancy	5.12	5.03
CC(1/2)	0.996	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	33% (v/v) pentaerythritol propoxylate PO/OH 5/4, 2 % (w/v) PEG 3350, 100 mM Tris-HCl, pH 8.0