9N3L

Co-crystal structure of PCNA bound to HSP90alpha inhibitor, SNX2112

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	I 21 3
Unit cell lengths	141.093, 141.093, 141.093
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.710 - 1.900
R-factor	0.2109
Rwork	0.210
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vkx
RMSD bond length	0.008
RMSD bond angle	1.118
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]	37.710	1.968
High resolution limit [Å]	1.900	1.900
Rmerge	0.062	1.417
Rmeas	0.063	1.449
Rpim	0.013	0.302
Number of reflections	36913	3655
<I/σ(I)>	34.49	2.29
Completeness [%]	100.0	100
Redundancy	22.3	22.8
CC(1/2)	1.000	0.803

Crystallization Conditions

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