5SDM

PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z1328078283

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 2M
Wavelength(s)	0.91589
Spacegroup name	P 21 21 21
Unit cell lengths	101.009, 117.089, 147.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.940 - 2.039
R-factor	0.2293
Rwork	0.228
R-free	0.25410
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5jwf
RMSD bond length	0.008
RMSD bond angle	0.930
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]	67.939	67.939	2.115
High resolution limit [Å]	2.043	5.766	2.043
Rmeas	0.093	0.055	1.210
Rpim	0.036	0.022	0.526
Total number of observations	687460	34238	28318
Number of reflections	105328
<I/σ(I)>	11.5	29.7	1.3
Completeness [%]	96.3	99.8	59.2
Redundancy	6.5	6.5	5.4
CC(1/2)	0.997	0.996	0.604

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