7DKV

Crystal structure of TxGH116 E441A nucleophile mutant from Thermoanaerobacterium xylanolyticum with cellotriose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	177.580, 54.636, 83.034
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.790 - 1.700
R-factor	0.1558
Rwork	0.154
R-free	0.18090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvu
RMSD bond length	0.008
RMSD bond angle	1.349
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]	89.000	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	87973	8268
<I/σ(I)>	35
Completeness [%]	98.2
Redundancy	7
CC(1/2)	0.999	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	288	0.16 M AMMONIUM SULFATE, 21% PEG 3350, 0.1 M MES, PH 5.5