6MI1

CRYSTAL STRUCTURE ANALYSIS OF THE VARIANT PLANT EXOHYDROLASE ARG158ALA-GLU161ALA IN COMPLEX WITH METHYL 6-THIO-BETA-GENTIOBIOSIDE

Replaces:  3WLS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-12
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	P 43 21 2
Unit cell lengths	101.717, 101.717, 183.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.130 - 2.300
R-factor	0.16982
Rwork	0.168
R-free	0.21408
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ieq
RMSD bond length	0.014
RMSD bond angle	1.985
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.960	2.360
High resolution limit [Å]	2.300	2.300
Number of reflections	41138
<I/σ(I)>	68.4
Completeness [%]	99.3	99.5
Redundancy	28

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	278	75MM HEPES-NAOH PH7.0, 1.2% PEG 400, 1.7M AMMONIUM SULPHATE , VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 277K