9KXK

Crystal structure of the PIN1 and fragment 54 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	2024-06-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	68.838, 68.838, 79.551
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.710 - 1.960
R-factor	0.2441
Rwork	0.239
R-free	0.28770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.598
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]	47.710	2.060
High resolution limit [Å]	1.960	1.960
Rmerge	0.094	0.595
Rmeas	0.098	0.620
Rpim	0.025	0.169
Total number of observations	196139	22628
Number of reflections	14392	1850
<I/σ(I)>	17.6	3.7
Completeness [%]	88.7
Redundancy	13.6	12.2
CC(1/2)	0.998	0.942

Crystallization Conditions

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