6URX

Crystal structure of ricin A chain in complex with inhibitor 5-phenyl-2-thiophenecarboxylic 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	2018-03-07
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	P 63 2 2
Unit cell lengths	168.355, 168.355, 54.834
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	145.800 - 1.990
R-factor	0.1859
Rwork	0.184
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rtc
RMSD bond length	0.010
RMSD bond angle	1.428
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	145.800	2.040
High resolution limit [Å]	1.990	1.990
Rmerge	0.200	2.220
Rpim	0.040	0.460
Number of reflections	31903	2190
<I/σ(I)>	17.6	2
Completeness [%]	100.0
Redundancy	24.3
CC(1/2)	0.990	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	200 mM Ammonium Iodide, 20% (w/v) PEG 3350