4U3S

Crystal structure of Coh3ScaB-XDoc_M1ScaA complex: A N-terminal interface mutant of type II Cohesin-X-Dockerin complex from Acetivibrio cellulolyticus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97620
Spacegroup name	P 65 2 2
Unit cell lengths	72.320, 72.320, 231.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.630 - 1.640
R-factor	0.1726
Rwork	0.171
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b59 3l8q 3fnk
RMSD bond length	0.009
RMSD bond angle	1.371
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	BALBES
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.630	62.630	1.680
High resolution limit [Å]	1.640	7.330	1.640
Rmerge	0.113	0.043	0.702
Rmeas	0.117	0.045	0.725
Total number of observations	1230010
Number of reflections	45113	949	6166
<I/σ(I)>	13.46	26.35	3.24
Completeness [%]	100.0	99.7	100
Redundancy	26.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	292	0.1 M CHES pH 9.5, 20% v/v PEG 8000