5TTD

Minor pilin FctB from S. pyogenes with engineered intramolecular isopeptide bond

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	2013-08-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	180.359, 192.093, 68.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.570 - 2.000
R-factor	0.19602
Rwork	0.194
R-free	0.22991
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3KLQ and 1ANF
RMSD bond length	0.011
RMSD bond angle	1.393
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.570	2.110
High resolution limit [Å]	2.000	2.000
Number of reflections	78932
<I/σ(I)>	10.3	1.6
Completeness [%]	98.5	97.8
Redundancy	7.4	7.4
CC(1/2)	0.997	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	12.5% PEG 1000, 10% PEG 3350, 12.5% MPD, 0.1M MES/imidazole pH 6.5, 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M trisodium citrate, 0.02 M sodium potassium L-tartrate, 0.02 M sodium oxamate