4DM1

Contribution of disulfide bond toward thermostability in hyperthermostable endocellulase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Wavelength(s)	0.9
Spacegroup name	C 1 2 1
Unit cell lengths	163.103, 58.340, 137.915
Unit cell angles	90.00, 109.65, 90.00

Refinement procedure

Resolution	44.690 - 1.750
R-factor	0.1621
Rwork	0.160
R-free	0.20870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.276
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.073	0.043	0.434
Number of reflections	121695
<I/σ(I)>	21.7
Completeness [%]	98.7	99.9	87.5
Redundancy	3.8	3.8	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	1.5M ammonium phosphate, 0.1M MES buffer, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K