9V92

Crystal structure of the Pin1 and Frag61 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL18U
Synchrotron site	NFPSS
Beamline	BL18U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	68.840, 68.840, 79.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.920 - 1.970
R-factor	0.2097
Rwork	0.207
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.899
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.920	2.020
High resolution limit [Å]	1.970	1.970
Number of reflections	15481	998
<I/σ(I)>	18.4
Completeness [%]	97.2
Redundancy	18.6
CC(1/2)	0.998	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	2.6M AMMONIUM SULPHATE, 0.1M HEPES BUFFER PH7.5, 1% PEG 400