5SDS

PanDDA analysis group deposition of ground-state model of Porphyromonas gingivalis DPP11

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	101.773, 117.328, 147.556
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.835 - 1.910
R-factor	0.2148
Rwork	0.213
R-free	0.24740
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5jwf
RMSD bond length	0.008
RMSD bond angle	1.558
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	91.835	91.835	2.074
High resolution limit [Å]	1.907	5.863	1.907
Rmeas	0.072	0.030	1.094
Rpim	0.028	0.012	0.445
Total number of observations	670359	32814	28921
Number of reflections	101212		282
<I/σ(I)>	15.6	47	1.6
Completeness [%]	96.2	99.9	80.8
Redundancy	6.6	6.5	5.7
CC(1/2)	0.999	1.000	0.670

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