6PMU

Structural Characterization of Beta Cyanoalanine Synthase from Tetranychus Urticae

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)	1.0000
Spacegroup name	P 43 21 2
Unit cell lengths	91.387, 91.387, 137.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.100
R-factor	0.1821
Rwork	0.180
R-free	0.22340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vbe
RMSD bond length	0.008
RMSD bond angle	1.515
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.098	0.428
Rmeas	0.111	0.476
Rpim	0.051	0.202
Number of reflections	30969	1700
<I/σ(I)>	39	3.7
Completeness [%]	88.6	99
Redundancy	4.6	5.4
CC(1/2)		0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1 M Sodium malonate pH 6.0, 12% PEG 3350