7F91

SeMet derivative of Thrombocorticin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-15
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.978500
Spacegroup name	P 21 21 21
Unit cell lengths	41.800, 45.000, 109.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.645 - 1.401
R-factor	0.1765
Rwork	0.175
R-free	0.20010
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.893
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.645	1.490
High resolution limit [Å]	1.400	1.400
Number of reflections	78682	12705
<I/σ(I)>	11.28
Completeness [%]	99.9
Redundancy	7.04

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	sodium acetate, PEG 5000, PEG 400