9KXH

Crystal structure of the PIN1 and fragment 42 complex

This is a non-PDB format compatible entry.

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	2024-05-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96
Spacegroup name	P 31 2 1
Unit cell lengths	69.361, 69.361, 79.508
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.100 - 1.680
R-factor	0.2247
Rwork	0.224
R-free	0.23640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.099
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]	50.000	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.109	1.292
Number of reflections	25762	1267
<I/σ(I)>	48.4	2.67
Completeness [%]	100.0	100
Redundancy	19.5
CC(1/2)	0.998	0.949

Crystallization Conditions

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