8BFD

Racemic structure of PK-7 (310HD-U2U5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-11
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	21.230, 21.905, 26.521
Unit cell angles	105.85, 112.44, 95.26

Refinement procedure

Resolution	23.100 - 2.000
R-factor	0.2089
Rwork	0.203
R-free	0.25640
Structure solution method	AB INITIO PHASING
RMSD bond length	0.012
RMSD bond angle	1.593
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	Arcimboldo
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.100	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.056	0.136
Number of reflections	2744	270
<I/σ(I)>	23.29	10.42
Completeness [%]	98.8	99.26
Redundancy	3.7	3.8
CC(1/2)	0.997	0.993

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.12M Ethylene glycols, 0.1M (1.0M, pH 8.5 Tris (base); BICINE), 30% v/v (40% v/v PEG 500* MME; 20 % w/v PEG 20000)