7DKS

Crystal structure of TxGH116 E441A nucleophile mutant from Thermoanaerobacterium xylanolyticum

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	2016-03-30
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	177.570, 54.484, 83.177
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.790 - 1.650
R-factor	0.1635
Rwork	0.162
R-free	0.19090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvu
RMSD bond length	0.009
RMSD bond angle	1.359
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	1.710
High resolution limit [Å]	1.650	1.650
Number of reflections	97625	9473
<I/σ(I)>	24.4
Completeness [%]	99.8
Redundancy	6.9
CC(1/2)	0.999	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	288	0.2 M AMMONIUM SULFATE, 22% PEG 3350, 0.1 M MES