1OCJ

Mutant D416A of the CELLOBIOHYDROLASE CEL6A FROM HUMICOLA INSOLENS in complex with a THIOPENTASACCHARIDE at 1.3 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-06-15
Detector	ADSC CCD
Spacegroup name	P 1 21 1
Unit cell lengths	47.440, 67.552, 53.663
Unit cell angles	90.00, 110.87, 90.00

Refinement procedure

Resolution	30.000 - 1.300
R-factor	0.146
Rwork	0.145
R-free	0.17500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gz1
RMSD bond length	0.018 *
RMSD bond angle	1.760 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.350
High resolution limit [Å]	1.300	1.300
Rmerge	0.068	0.287 *
Number of reflections	79327
<I/σ(I)>	16.7	4.6
Completeness [%]	90.0	50.2 *
Redundancy	3.6	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7 *		PROTEIN WAS CONCENTRATED TO 10 MG/ML IN WATER. CRYSTALLISATION IN 200MM MAGNESIUM ACETATE IN 100MM SODIUM ACETATE BUFFER AT PH 4.6. PRECIPITANT WAS 20% POLYETHYLENE GLYCOL 5K MME.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	HEPES	100 (mM)	pH7.0
2	1	reservoir	calcium acetate	200 (mM)
3	1	reservoir	PEG8000	18 (%)