5SDK

PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z416341642

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	101.588, 117.512, 147.913
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.010 - 1.977
R-factor	0.2189
Rwork	0.218
R-free	0.23870
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5jwf
RMSD bond length	0.008
RMSD bond angle	0.940
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]	92.009	92.009	2.147
High resolution limit [Å]	1.990	6.087	1.990
Rmeas	0.076	0.027	1.185
Rpim	0.029	0.011	0.462
Total number of observations	609216	29438	28225
Number of reflections	91010
<I/σ(I)>	16	50.1	1.7
Completeness [%]	95.2	99.8	75.4
Redundancy	6.7	6.5	6.2
CC(1/2)	0.999	1.000	0.652

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