3WQ1

Structure of hyperthermophilic family 12 endocellulase from Pyrococcus furiosus in complex with cello-oligosaccharide

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	2011-10-19
Detector	RAYONIX MX225HE
Wavelength(s)	0.9000
Spacegroup name	P 21 21 2
Unit cell lengths	58.140, 118.420, 46.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.910 - 1.300
R-factor	0.1133
Rwork	0.112
R-free	0.13910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.391
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.000	17.905	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge		0.059	0.351
Rpim		0.019	0.094
Total number of observations		22723	163721
Number of reflections	78763
<I/σ(I)>	17.6	27.4	7.9
Completeness [%]	98.4	78.4	98.3
Redundancy	14.5	10.5	14.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	303	0.14M CHES, 0.5M potassium sodium tartrate, 0.1M lithium sulfate, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 303.0K