7Y05

Crystal structure of Ricin A chain bound with (R)-2-(2-amino-4-oxo-3,4-dihydropteridine-7-carboxamido)-2-phenylacetic 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	2020-02-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	67.448, 67.448, 140.959
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.730 - 1.600
R-factor	0.2119
Rwork	0.211
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huo
RMSD bond length	0.007
RMSD bond angle	1.135
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]	60.842	47.693	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.036	0.493
Rmeas	0.062	0.038	0.540
Rpim	0.018	0.011	0.215
Total number of observations	497134	18482	38153
Number of reflections	43853	1587	6263
<I/σ(I)>	24.5	57.3	3.2
Completeness [%]	100.0	99.9	99.9
Redundancy	11.3	11.6	6.1

Crystallization Conditions

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