3WR0

Structure of hyperthermophilic family 12 endocellulase mutant 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	2011-11-22
Detector	RAYONIX MX225HE
Wavelength(s)	0.9000
Spacegroup name	P 21 21 2
Unit cell lengths	57.960, 118.270, 46.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.200 - 1.160
R-factor	0.1261
Rwork	0.124
R-free	0.15610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.344
Data reduction software	DENZO
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]	16.200	14.784	1.220
High resolution limit [Å]	1.160	3.670	1.160
Rmerge		0.070	0.388
Rpim		0.023	0.110
Total number of observations		20371	183239
Number of reflections	101529
<I/σ(I)>	15.7	26.6	7.1
Completeness [%]	91.2	53.3	88.5
Redundancy	12.6	10	12.9

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