6URW

Crystal structure of ricin A chain in complex with inhibitor 4-(2-thienylmethyl)benzoic 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	2018-04-05
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 63 2 2
Unit cell lengths	168.615, 168.615, 54.657
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	146.020 - 2.400
R-factor	0.187
Rwork	0.184
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rtc
RMSD bond length	0.010
RMSD bond angle	1.499
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]	146.020	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.140	1.540
Rpim	0.030	0.430
Number of reflections	18435	1891
<I/σ(I)>	20.9	1.9
Completeness [%]	100.0
Redundancy	22.3
CC(1/2)	0.990	0.750

Crystallization Conditions

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