6SKH

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

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	2015-10-31
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	I 2 2 2
Unit cell lengths	101.629, 130.530, 159.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.210 - 1.580
R-factor	0.1722
Rwork	0.171
R-free	0.19280
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3bi1
RMSD bond length	0.008
RMSD bond angle	1.277
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.033	0.528
Rmeas	0.042	0.678
Number of reflections	143110	29834
<I/σ(I)>	19.5	2.5
Completeness [%]	99.2	97.8
Redundancy	4.4	4.3
CC(1/2)	0.999	0.860

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