8I5R

Crystal structure of TxGH116 D593N acid/base 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	177.738, 54.246, 83.244
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 1.650
R-factor	0.1494
Rwork	0.148
R-free	0.17630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvu
RMSD bond length	0.012
RMSD bond angle	1.508
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	1.710
High resolution limit [Å]	1.650	1.650
Rmerge	0.055
Number of reflections	95596	8719
<I/σ(I)>	32.3	4.9
Completeness [%]	98.1
Redundancy	7.3
CC(1/2)		0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	288	0.18 M AMMONIUM SULFATE, 24% PEG 3350, 0.1 M MES, PH 5.5