8GL9

Co-crystal structure of caPCNA bound to AOH1160 derivative 1LE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	H 3
Unit cell lengths	197.145, 197.145, 126.979
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.890 - 2.810
R-factor	0.2002
Rwork	0.198
R-free	0.24040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.223
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19.1_4122: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.890	2.910
High resolution limit [Å]	2.810	2.810
Rmerge	0.119	1.019
Rmeas	0.128	1.093
Rpim	0.045	0.391
Total number of observations	351626	34837
Number of reflections	44902	4659
<I/σ(I)>	12.9	2
Completeness [%]	99.6
Redundancy	7.8	7.5
CC(1/2)	0.994	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M sodium cacodylate, 0.2 M sodium chloride, 2.0 M ammonium sulfate