7XZS

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

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	67.460, 67.460, 141.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.700 - 1.500
R-factor	0.2197
Rwork	0.218
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huo
RMSD bond length	0.007
RMSD bond angle	1.145
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]	60.859	47.020	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.016	0.988
Rmeas	0.047	0.017	1.031
Rpim	0.013	0.005	0.292
Total number of observations	671455	21171	93723
Number of reflections	53080	1907	7602
<I/σ(I)>	30.3	102.1	2.8
Completeness [%]	100.0	99.9	100
Redundancy	12.6	11.1	12.3

Crystallization Conditions

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