8I5U

Crystal structure of TxGH116 D593N 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	2016-03-31
Detector	RAYONIX MX300HE
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	177.765, 54.129, 83.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 1.400
R-factor	0.154
Rwork	0.153
R-free	0.17080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvu
RMSD bond length	0.008
RMSD bond angle	1.394
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]	50.010	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.040	0.342
Number of reflections	157183	14993
<I/σ(I)>	40.1	4.2
Completeness [%]	99.4
Redundancy	6.7
CC(1/2)		0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	288	0.18 M AMMONIUM SULFATE, 22% PEG 3350, 0.1 M MES, PH 5.5