2V3R

Hypocrea jecorina Cel7A in complex with (S)-dihydroxy-phenanthrenolol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I711
Synchrotron site	MAX II
Beamline	I711
Temperature [K]	100
Detector technology	CCD
Collection date	2005-10-07
Detector	MARRESEARCH
Spacegroup name	I 2 2 2
Unit cell lengths	82.890, 82.858, 110.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.640 - 1.600
R-factor	0.137
Rwork	0.134
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dy4
RMSD bond length	0.012
RMSD bond angle	1.413
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.600	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.080	0.360
Number of reflections	50461
<I/σ(I)>	21	8
Completeness [%]	100.0	100
Redundancy	7.3	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	POLYETHYLENE GLYCOL MONOMETHYL ETHER, GLYCEROL, COBALT CHLORIDE, SODIUM ACETATE PH 5.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298 K