7XZT

Crystal structure of Ricin A chain bound with (2-amino-4-oxo-3,4-dihydropteridine-7-carbonyl)-D-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	67.362, 67.362, 141.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.630 - 1.300
R-factor	0.2283
Rwork	0.228
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huo
RMSD bond length	0.007
RMSD bond angle	1.133
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]	60.801	47.080	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge		0.016	0.424
Rmeas	0.027	0.017	0.452
Rpim	0.007	0.005	0.154
Total number of observations	978147	33515	96896
Number of reflections	80700	2855	11576
<I/σ(I)>	44.8	136.2	4.7
Completeness [%]	100.0	99.8	99.9
Redundancy	12.1	11.7	8.4

Crystallization Conditions

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