8I5Q

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

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	97.898, 100.625, 173.556
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.200
R-factor	0.1936
Rwork	0.191
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvu
RMSD bond length	0.009
RMSD bond angle	1.325
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	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.137	0.891
Number of reflections	87398	8654
<I/σ(I)>	12.8	2
Completeness [%]	99.9
Redundancy	5.3
CC(1/2)		0.748

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