7MLO

Crystal structure of ricin A chain in complex with 5-mesitylthiophene-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	2021-02-24
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	38.407, 56.496, 126.903
Unit cell angles	90.00, 93.34, 90.00

Refinement procedure

Resolution	126.690 - 1.650
R-factor	0.2109
Rwork	0.209
R-free	0.23750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rtc
RMSD bond length	0.008
RMSD bond angle	1.465
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]	126.690	1.680
High resolution limit [Å]	1.650	1.650
Rpim	0.030	0.590
Number of reflections	63861	3060
<I/σ(I)>	11.8	1.1
Completeness [%]	97.7
Redundancy	3.7
CC(1/2)	0.990	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	50 mM Bis-Tris pH 6.5, 50 mM Ammonium Sulfate, 30 %(v/v) Pentaerythritol Ethoxylate (15/4 EO/OH)