4IPM

Crystal structure of a GH7 family cellobiohydrolase from Limnoria quadripunctata in complex with thiocellobiose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 2 21 21
Unit cell lengths	47.490, 79.780, 105.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.000 - 1.140
R-factor	0.1234
Rwork	0.122
R-free	0.15510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gwa
RMSD bond length	0.022
RMSD bond angle	2.025
Data reduction software	MOSFLM
Data scaling software	Aimless (0.1.26)
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.559	28.200	1.160
High resolution limit [Å]	1.140	6.240	1.140
Rmerge	0.084	0.031	0.636
Rpim		0.017	0.482
Total number of observations		3578	12116
Number of reflections	140362
<I/σ(I)>	8.4	22.9	1.3
Completeness [%]	96.4	95.2	72.7
Redundancy	3.7	3.8	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	289	100mM sodium acetate pH 4.5, 500mM CaCl2, 15% (w/v) PEG 6000, VAPOR DIFFUSION, HANGING DROP, temperature 289K