8VJF

Human R14A Pin1 covalently bound to inhibitor 158D9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-03
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9765
Spacegroup name	P 31 2 1
Unit cell lengths	68.867, 68.867, 78.738
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.540 - 1.700
R-factor	0.2165
Rwork	0.214
R-free	0.25650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.935
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]	47.540	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.082	1.056
Rpim	0.028	0.356
Number of reflections	24276	1284
<I/σ(I)>	25.9	2.4
Completeness [%]	100.0
Redundancy	9.5
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	HEPES-NaOH, BisTris, PEG400, TCEP