4HUP

Structure of ricin A chain bound with N-(N-(pterin-7-yl)carbonylglycyl)-L-phenylalanyl)-L-phenylalanine

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	2011-11-04
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 41 21 2
Unit cell lengths	67.723, 67.723, 140.592
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.969 - 1.699
R-factor	0.2106
Rwork	0.209
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rtc
RMSD bond length	0.006
RMSD bond angle	1.009
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.699	4.610	1.700
Rmerge	0.091	0.036
Number of reflections	33847
<I/σ(I)>	10.4
Completeness [%]	91.5	99.1	100
Redundancy	12.3	12.3	12.4

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