4MX1

Structure of ricin A chain bound with 2-amino-4-oxo-N-(2-(3-phenylureido)ethyl)-3,4-dihydropteridine-7-carboxamide

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	2012-04-01
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97648
Spacegroup name	P 41 21 2
Unit cell lengths	68.102, 68.102, 140.532
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.590
R-factor	0.2285
Rwork	0.227
R-free	0.26090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rtc
RMSD bond length	0.029
RMSD bond angle	2.490
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	1.620
High resolution limit [Å]	1.590	4.320	1.590
Rmerge	0.087	0.041	0.682
Number of reflections	45334
<I/σ(I)>	9.6
Completeness [%]	99.9	99.1	100
Redundancy	14.1	13.2	12.5

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