4UWT

Hypocrea jecorina Cel7A E212Q mutant in complex with p-nitrophenyl cellobioside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-2
Synchrotron site	MAX II
Beamline	I911-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-30
Detector	MARRESEARCH
Spacegroup name	I 2 2 2
Unit cell lengths	83.301, 81.783, 110.526
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.190 - 1.200
R-factor	0.146
Rwork	0.145
R-free	0.15900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cel
RMSD bond length	0.006
RMSD bond angle	1.284
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	REFMAC (5)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.200	1.250
High resolution limit [Å]	1.150	1.150
Rmerge	0.090	0.530
Number of reflections	130094
<I/σ(I)>	15	3.2
Completeness [%]	98.1	87.2
Redundancy	7.2	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	0.1 M NA-MES (PH 6.0), 21% MONOMETHYL ETHER PEG 5000, 0.005 M COCL2, 12% GLYCEROL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K