6XO2

Structural Characterization of Beta Cyanoalanine Synthase from Tetranychus Urticae (two-spotted spider mite)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 41 21 2
Unit cell lengths	64.376, 64.376, 143.503
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.470 - 1.600
R-factor	0.1656
Rwork	0.165
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6pmu
RMSD bond length	0.015
RMSD bond angle	1.931
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.079	0.681
Rmeas	0.087	0.763
Rpim	0.046	0.335
Number of reflections	40447	1971
<I/σ(I)>	41.05	2.1
Completeness [%]	99.4	99.4
Redundancy	6.3	4.8
CC(1/2)		0.757

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.2 M Ammonium Chloride, 12% PEG 3350, pH 7.0.