7XZU

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

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	67.402, 67.402, 140.766
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.680 - 1.600
R-factor	0.2063
Rwork	0.206
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4huo
RMSD bond length	0.007
RMSD bond angle	1.160
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]	60.792	46.922	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.015	1.131
Rmeas	0.044	0.016	1.175
Rpim	0.012	0.005	0.319
Total number of observations	562488	17810	82816
Number of reflections	43745	1588	6255
<I/σ(I)>	34	117.9	2.8
Completeness [%]	100.0	99.8	100
Redundancy	12.9	11.2	13.2

Crystallization Conditions

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