9O6R

Co-crystal structure of caPCNA bound to the AOH1996 derivative, AOH2.29-LE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	H 3
Unit cell lengths	197.135, 197.135, 126.757
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.800 - 2.870
R-factor	0.1885
Rwork	0.187
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.658
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.800	2.973
High resolution limit [Å]	2.870	2.870
Number of reflections	42095	41967
<I/σ(I)>	2.31
Completeness [%]	100.0
Redundancy	11
CC(1/2)	0.997	0.743

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M HEPES pH 6.0, 0.2 M sodium chloride, 1.6 M ammonium sulfate