7MLT

Crystal structure of ricin A chain in complex with 5-(2-ethylphenyl)thiophene-2-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2020-09-30
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 63 2 2
Unit cell lengths	168.618, 168.618, 54.949
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.450 - 1.800
R-factor	0.1785
Rwork	0.177
R-free	0.20280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rtc
RMSD bond length	0.006
RMSD bond angle	1.357
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.450	1.840
High resolution limit [Å]	1.800	1.800
Rpim	0.030	0.430
Number of reflections	43070	2519
<I/σ(I)>	20.3	2
Completeness [%]	100.0	100
Redundancy	21.8	22.6
CC(1/2)	0.990	0.680

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	100 mM Tris pH 8.5, 200 mM Magnesium Chloride, 16 %(w/v) PEG 4000