4ESI

Structure of ricin A chain bound with N-((1H-1,2,3-triazol-4-yl)methyl-2-amino-4-oxo-3,4-dihydropteridine-7-carboxamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-03-29
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	68.359, 68.359, 141.088
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.520 - 1.870
R-factor	0.2318
Rwork	0.229
R-free	0.28470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rtc
RMSD bond length	0.020
RMSD bond angle	2.051
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.520	50.000	1.900
High resolution limit [Å]	1.870	5.070	1.870
Rmerge	0.083	0.044	0.835
Number of reflections	25119
<I/σ(I)>	15.9
Completeness [%]	88.0	94.5	94.5
Redundancy	6.1	6	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	1.3 M ammonium sulfate, 0.1 M sodium malonate, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K