6K55

Inactivated mutant (D140A) of Hyperthermophilic GH6 cellobiohydrolase II (HmCel6A) in complex with hexasaccharide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL38B1
Synchrotron site	SPring-8
Beamline	BL38B1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	173.949, 140.010, 110.578
Unit cell angles	90.00, 101.06, 90.00

Refinement procedure

Resolution	42.347 - 2.883
R-factor	0.1807
Rwork	0.179
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6k52
RMSD bond length	0.002
RMSD bond angle	0.645
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX ((1.15.2_3472: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.347	2.986
High resolution limit [Å]	2.883	2.883
Rmerge	0.199	0.825
Rmeas	0.225	0.983
Rpim	0.101	0.524
Number of reflections	56407	4695
<I/σ(I)>	5.66	1.16
Completeness [%]	96.1	80.45
Redundancy	4.3	2.8
CC(1/2)	0.987	0.529

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	20%(w/v) PEG 1000, 0.1M sodium cacodylate (pH 6.5), 0.2M magnesium chloride, 0.5M cellohexaose (Soaking for 10 min)