3WQ0

Structure of hyperthermophilic family 12 endocellulase from Pyrococcus furiosus in complex with gluco-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	57.900, 118.180, 46.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.970 - 1.220
R-factor	0.1186
Rwork	0.117
R-free	0.14600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.023
RMSD bond angle	2.258
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]	16.000	15.967	1.290
High resolution limit [Å]	1.220	3.860	1.220
Rmerge		0.085	0.358
Rpim		0.029	0.099
Total number of observations		24138	193469
Number of reflections	94867
<I/σ(I)>	16.1	24.4	8.1
Completeness [%]	98.8	70.2	100
Redundancy	13.6	10.5	13.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	303	0.12M CHES, 0.5M potassium sodium tartrate, 0.15M lithium sulfate, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 303.0K