4NGS

Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91841
Spacegroup name	I 2 2 2
Unit cell lengths	101.445, 130.046, 159.123
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.770 - 1.680
R-factor	0.1846
Rwork	0.183
R-free	0.21020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.939
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.770		1.780
High resolution limit [Å]	1.680	5.010	1.680
Rmerge	0.046	0.022	0.416
Rmeas		0.025	0.470
Number of reflections	119024	4744	18813
<I/σ(I)>	20.5	54.16	3.65
Completeness [%]	99.3	99.4	97.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	289	Tris-HCl, PEG 3350, pentaerythritol propoxylate, pH 8.0, vapor diffusion, hanging drop, temperature 289K