9KXN

Crystal structure of the PIN1 and fragment 58 complex.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	70.700, 70.700, 81.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.010 - 1.670
R-factor	0.2232
Rwork	0.222
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.066
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]	27.010	1.710
High resolution limit [Å]	1.670	1.670
Rmerge	0.101	1.630
Rpim	0.024	0.572
Number of reflections	27621	2016
<I/σ(I)>	18.6
Completeness [%]	99.7
Redundancy	18.6	17.7
CC(1/2)	0.999	0.909

Crystallization Conditions

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