3VGI

The crystal structure of hyperthermophilic family 12 endocellulase from Pyrococcus furiosus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-14
Detector	ADSC QUANTUM 315
Wavelength(s)	0.8000, 0.9000
Spacegroup name	P 21 21 2
Unit cell lengths	58.014, 118.665, 46.759
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.070
R-factor	0.1285
Rwork	0.127
R-free	0.15750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.340
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.090
High resolution limit [Å]	1.070	2.900	1.070
Rmerge	0.062	0.046	0.324
Number of reflections	130828
<I/σ(I)>	18.8
Completeness [%]	92.2	98.1	81.2
Redundancy	9.1	13.7	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	303	0.1M CHES, 0.5M potassium sodium tartrate, 0.05M lithium sulfate, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 303.0K
1	VAPOR DIFFUSION, HANGING DROP	9	303	0.1M CHES, 0.5M potassium sodium tartrate, 0.05M lithium sulfate, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 303.0K