5SDJ

PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z32327641

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91589
Spacegroup name	P 21 21 21
Unit cell lengths	101.730, 117.072, 147.724
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.750 - 2.041
R-factor	0.2193
Rwork	0.218
R-free	0.24230
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5jwf
RMSD bond length	0.007
RMSD bond angle	0.890
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (18-SEP-2020))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.752	91.752	2.201
High resolution limit [Å]	2.041	6.230	2.041
Rmeas	0.083	0.035	1.261
Rpim	0.032	0.014	0.494
Total number of observations	571605	27283	27401
Number of reflections	84875
<I/σ(I)>	14.1	43.3	1.6
Completeness [%]	95.9	99.8	78.9
Redundancy	6.7	6.4	6.5
CC(1/2)	0.999	0.999	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	293	Morpheus Buffer system 1, 0.06M Divalents, 30% v/v Precipitant Mix 3