7Y06

Crystal structure of Ricin A chain bound with (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-4-phenylbutanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2019-11-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	67.455, 67.455, 141.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.760 - 1.350
R-factor	0.2118
Rwork	0.211
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huo
RMSD bond length	0.007
RMSD bond angle	1.162
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.858	47.033	1.420
High resolution limit [Å]	1.350	4.270	1.350
Rmerge		0.018	0.684
Rmeas	0.034	0.019	0.715
Rpim	0.010	0.005	0.208
Total number of observations	918264	29985	121606
Number of reflections	72344	2564	10396
<I/σ(I)>	35.5	115	3.6
Completeness [%]	100.0	99.9	100
Redundancy	12.7	11.7	11.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	296	PEG 2000, Lithium sulfate, Sodium acetate