8VJD

Human R14A Pin1 covalently bound to inhibitor 158F10 in P21 21 21 space group

This is a non-PDB format compatible entry.

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 21 21 21
Unit cell lengths	60.000, 62.030, 93.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.710 - 1.570
R-factor	0.1995
Rwork	0.199
R-free	0.21770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.862
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]	46.710	1.600
High resolution limit [Å]	1.570	1.570
Rmerge	0.062	0.629
Rpim	0.027	0.304
Number of reflections	49405	2375
<I/σ(I)>	17.6	2.3
Completeness [%]	99.9
Redundancy	6.4
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	277	HEPES-NaOH, Ammonium sulfate, PEG400, DTT