8GLA

Co-crystal structure of caPCNA bound to the AOH1996 derivative, AOH1996-1LE

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	2022-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	H 3
Unit cell lengths	199.492, 199.492, 129.413
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.590 - 3.770
R-factor	0.2105
Rwork	0.205
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vkx
RMSD bond length	0.003
RMSD bond angle	0.687
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]	39.590	4.130
High resolution limit [Å]	3.770	3.770
Rmerge	0.202	0.788
Rmeas	0.221	0.862
Rpim	0.090	0.347
Total number of observations	114061	27122
Number of reflections	19342	4598
<I/σ(I)>	6.9	2.4
Completeness [%]	99.6
Redundancy	5.9	5.9
CC(1/2)	0.993	0.774

Crystallization Conditions

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