8I5O

Crystal structure of TxGH116 D593A acid/base mutant from Thermoanaerobacterium xylanolyticum

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	2014-10-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	178.199, 54.376, 83.378
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.1754
Rwork	0.173
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bvu
RMSD bond length	0.007
RMSD bond angle	1.156
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]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.143	0.658
Rmeas	0.157	0.732
Rpim	0.063	0.317
Number of reflections	37034	3653
<I/σ(I)>	12.6	2.4
Completeness [%]	99.9	99.7
Redundancy	5.9	5
CC(1/2)		0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	288	0.24 M AMMONIUM SULFATE, 21% PEG 3000, 0.1 M MES, PH 5.5