7XZW

Crystal structure of Ricin A chain bound with (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-phenylalanine

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	67.164, 67.164, 141.191
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.660 - 1.450
R-factor	0.2164
Rwork	0.215
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huo
RMSD bond length	0.007
RMSD bond angle	1.136
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]	60.651	47.492	1.530
High resolution limit [Å]	1.450	4.590	1.450
Rmerge		0.036	0.600
Rmeas	0.044	0.038	0.649
Rpim	0.013	0.011	0.241
Total number of observations	672461	21894	57449
Number of reflections	58196	2087	8361
<I/σ(I)>	28.6	71.8	2.9
Completeness [%]	100.0	99.8	100
Redundancy	11.6	10.5	6.9

Crystallization Conditions

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