4HV3

Structure of Ricin A chain bound with N-(N-(pterin-7-yl)carbonyl-L-serinyl)-L-tryptophan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-10
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	67.827, 67.827, 140.673
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.100 - 1.540
R-factor	0.19874
Rwork	0.197
R-free	0.23078
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rtc
RMSD bond length	0.028
RMSD bond angle	2.806
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]	61.100	20.000	1.570
High resolution limit [Å]	1.540	4.170	1.540
Rmerge	0.056	0.029	0.509
Number of reflections	49375
<I/σ(I)>	13.3
Completeness [%]	99.7	99.9	98.6
Redundancy	13.1	13.3	12.8

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