8I5P

Crystal structure of TxGH116 D593A acid/base mutant from Thermoanaerobacterium xylanolyticum with cellobiose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-10-19
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	98.072, 100.504, 173.783
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.350
R-factor	0.1926
Rwork	0.190
R-free	0.24070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvu
RMSD bond length	0.008
RMSD bond angle	1.247
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.149	1.000
Number of reflections	72545	7146
<I/σ(I)>	13.9	2.1
Completeness [%]	100.0	100
Redundancy	7.5	7.5
CC(1/2)		0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	288	0.24 M AMMONIUM SULFATE, 22% PEG 3350, 0.1 M MES, PH 5.5