5OA5

CELLOBIOHYDROLASE I (CEL7A) FROM HYPOCREA JECORINA WITH IMPROVED THERMAL STABILITY

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-10-05
Detector	MARRESEARCH
Wavelength(s)	0.8726
Spacegroup name	P 21 21 2
Unit cell lengths	102.940, 92.100, 102.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.160 - 2.100
R-factor	0.20154
Rwork	0.199
R-free	0.24381
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2v3i
RMSD bond length	0.009
RMSD bond angle	1.309
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.160	2.210
High resolution limit [Å]	1.990	2.100
Rmerge	0.130	0.410
Number of reflections	56990
<I/σ(I)>	4.9	1.86
Completeness [%]	99.6	99.8
Redundancy	3.71	3.73

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	25.5% POLYETHYLENE GLYCOL (PEG) 4000, 0.17 M AMSO4 AND 15% GLYCEROL