7Y07

Crystal structure of Ricin A chain bound with (S)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-4-oxo-3,4-dihydropteridine-7-carboxamide

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	2019-06-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	67.752, 67.752, 141.397
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.130 - 1.250
R-factor	0.2265
Rwork	0.226
R-free	0.23410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huo
RMSD bond length	0.007
RMSD bond angle	1.108
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]	61.100	45.374	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge		0.025	0.519
Rmeas	0.036	0.026	0.576
Rpim	0.010	0.007	0.245
Total number of observations	1045144	38948	69796
Number of reflections	91639	3236	13086
<I/σ(I)>	31.8	89.8	2.8
Completeness [%]	99.9	99.9	99.4
Redundancy	11.4	12	5.3

Crystallization Conditions

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