5OF0

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	I 2 2 2
Unit cell lengths	101.467, 130.461, 159.574
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.250 - 1.480
R-factor	0.15708
Rwork	0.157
R-free	0.17197
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bi1
RMSD bond length	0.013
RMSD bond angle	1.691
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC (5.8.0135)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.250	1.500
High resolution limit [Å]	1.480	1.480
Rmerge	0.040	0.673
Rpim	0.018	0.314
Number of reflections	173724	8104
<I/σ(I)>	17.6	1.9
Completeness [%]	98.9	93.9
Redundancy	5.2	5.2
CC(1/2)	1.000	0.849

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, and 100 mM Tris-HCl, pH 8.0