1OC6

structure native of the D405N mutant of the CELLOBIOHYDROLASE CEL6A FROM HUMICOLA INSOLENS at 1.5 angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-10-15
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	57.504, 60.148, 97.207
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.500
R-factor	0.115
Rwork	0.113
R-free	0.14900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1oc5
RMSD bond length	0.015
RMSD bond angle	1.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.1.06)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.070	0.358
Number of reflections	54127
<I/σ(I)>	17.2	3.4
Completeness [%]	99.5	95
Redundancy	3.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7		PROTEIN WAS CONCENTRATED TO 20 MG/ML IN WATER. CRYSTALLISATION IN 200MM CALCIUM ACETATE IN 100MM HEPES BUFFER AT PH 7.0. PRECIPITANT WAS 18% POLYETHYLENE GLYCOL 8000.

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 (%)