8I5S

Crystal structure of TxGH116 D593N acid/base mutant from Thermoanaerobacterium xylanolyticum with 2-deoxy-2-fluoroglucoside

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	2016-03-31
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	177.192, 54.458, 83.094
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 1.450
R-factor	0.1566
Rwork	0.156
R-free	0.17580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvu
RMSD bond length	0.008
RMSD bond angle	1.367
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]	35.000	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.056
Number of reflections	141041	12918
<I/σ(I)>	25.8	2.2
Completeness [%]	98.6
Redundancy	5.9
CC(1/2)		0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	288	0.18 M AMMONIUM SULFATE, 22% PEG 3000, 0.1 M MES, PH 5.5