7Y02

Crystal structure of Ricin A chain bound with (S)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-3-(4-fluorophenyl)propanoic 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	67.688, 67.688, 141.205
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.860 - 1.600
R-factor	0.2086
Rwork	0.208
R-free	0.22340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huo
RMSD bond length	0.008
RMSD bond angle	1.131
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]	61.038	48.861	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.015	0.762
Rmeas	0.033	0.016	0.793
Rpim	0.009	0.005	0.217
Total number of observations	568453	18086	84007
Number of reflections	44255	1601	6348
<I/σ(I)>	40.9	127.9	3.7
Completeness [%]	100.0	99.9	100
Redundancy	12.8	11.3	13.2

Crystallization Conditions

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