7CJE

Structural and kinetic characterization of Porphyromonas gingivalis glutaminyl cyclase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	120
Detector technology	PIXEL
Collection date	2018-12-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97853
Spacegroup name	P 31 2 1
Unit cell lengths	90.800, 90.800, 164.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.894 - 1.950
R-factor	0.183418915358
Rwork	0.183
R-free	0.20919
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gux
RMSD bond length	0.017
RMSD bond angle	1.369
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	BALBES
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.980	2.072
High resolution limit [Å]	1.950	2.000
Rmerge	0.306	2.402
Rmeas	0.311	2.432
Rpim	0.050	0.381
Number of reflections	110402	5251
<I/σ(I)>	14.94	1.45
Completeness [%]	99.9	100
Redundancy	39.8	40.5
CC(1/2)	0.987	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		287.15	Purified PgQC was concentrated up to 50 mg/ml and it was mixed in a 1:0.7 volume ratio with the crystallization buffer (0.1 M TRIS pH 8.0, 0.3 M MgNO3(H2O)6, 24% (w/v) PEG8000) incubating at 14 C and using the hanging drop vapor diffusion technique.