5U6F

Bacterial adhesin from Mobiluncus mulieris containing intramolecular disulfide, isopeptide, and ester bond cross-links (space group P21)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.95370
Spacegroup name	P 1 21 1
Unit cell lengths	34.548, 51.604, 81.206
Unit cell angles	90.00, 101.60, 90.00

Refinement procedure

Resolution	79.550 - 1.500
R-factor	0.23546
Rwork	0.234
R-free	0.26653
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house SAD model
RMSD bond length	0.007
RMSD bond angle	1.288
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.547	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	43553
<I/σ(I)>	22.3	2.7
Completeness [%]	97.1	95.5
Redundancy	7.4	7
CC(1/2)	1.000	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	10% (v/v) PEG 8000, 20% (v/v) ethylene glycol, 0.02 M carboxylic acids (sodium formate, ammonium acetate, trisodium citrate, sodium potassium tartrate, sodium oxamate), and 0.1 M MES/Imidazole (pH 6.5).