6R2H

Crystal structure of Apo PinO from Porphyromonas gingivitis

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	2017-10-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91787
Spacegroup name	P 21 21 21
Unit cell lengths	43.254, 54.102, 161.091
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.546 - 2.460
R-factor	0.19595
Rwork	0.194
R-free	0.23328
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eu8
RMSD bond length	0.005
RMSD bond angle	1.223
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.546	2.501
High resolution limit [Å]	2.458	2.458
Rmerge	0.135	0.934
Rmeas	0.147
Rpim	0.135	0.533
Number of reflections	14071	4715
<I/σ(I)>	0.147	2
Completeness [%]	97.5	100
Redundancy	6.4	6.7
CC(1/2)	0.997	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	25% PEG MED SMEAR