4MX5

Structure of ricin A chain bound with benzyl-(2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)ethyl)carbamate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-13
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97648
Spacegroup name	P 41 21 2
Unit cell lengths	67.899, 67.899, 140.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.520
R-factor	0.2165
Rwork	0.215
R-free	0.24510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rtc
RMSD bond length	0.029
RMSD bond angle	2.298
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.550
High resolution limit [Å]	1.520	4.130	1.520
Rmerge	0.115	0.066	0.942
Number of reflections	52417
<I/σ(I)>	9
Completeness [%]	100.0	99.5	100
Redundancy	13.4	13.1	10.7

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