7Y4K

Crystal structure of Ricin A chain bound with N2-(2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)glycyl-L-phenylalanyl-N6-((benzyloxy)carbonyl)-L-ornitine

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	2020-02-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	67.639, 67.639, 141.079
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.820 - 1.700
R-factor	0.2081
Rwork	0.207
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huo
RMSD bond length	0.008
RMSD bond angle	1.163
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]	60.991	45.296	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.020	0.749
Rmeas	0.056	0.021	0.788
Rpim	0.016	0.006	0.241
Total number of observations	462557	15514	55498
Number of reflections	36955	1348	5269
<I/σ(I)>	27.9	80.8	3.3
Completeness [%]	100.0	99.8	100
Redundancy	12.5	11.5	10.5

Crystallization Conditions

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