5F09

Structure of inactive GCPII mutant in complex with beta-citryl glutamate

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	2014-07-14
Detector	PSI PILATUS 6M
Wavelength(s)	0.918
Spacegroup name	I 2 2 2
Unit cell lengths	100.901, 130.923, 159.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.850
R-factor	0.1565
Rwork	0.155
R-free	0.18140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4NPG
RMSD bond length	0.014
RMSD bond angle	1.690
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP (11.2.08)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000		1.960
High resolution limit [Å]	1.850	5.500	1.850
Rmerge	0.081	0.031	0.940
Rmeas	0.081	0.035	0.941
Total number of observations	401848
Number of reflections	89051	3534	13967
<I/σ(I)>	13.29	43.14	1.96
Completeness [%]	98.8	97.2	97.1
Redundancy	4.51		4.43

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	288.15	33% (v/v) pentaerythritol propoxylate PO/OH 5/4 (Hampton Research, Aliso Viejo, Ca, USA), 1.5% (w/v) PEG 3350 (Merck KGaA, Darmstadt, Germany) and 0.10 M Tris-HCl (Merck KGaA), pH 8.0