5SDH

PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z2856434854

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	102.487, 116.712, 147.406
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.700 - 2.313
R-factor	0.2148
Rwork	0.213
R-free	0.24620
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]	73.703	73.703	2.497
High resolution limit [Å]	2.315	6.977	2.315
Rmeas	0.099	0.032	1.258
Rpim	0.038	0.013	0.469
Total number of observations	411197	19160	21680
Number of reflections	60855
<I/σ(I)>	13.1	40.4	1.6
Completeness [%]	94.4	99.4	57.8
Redundancy	6.8	6.3	7.1
CC(1/2)	0.999	0.999	0.702

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