9KG9

Crystal structure of the PIN1 and fragment 18 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	68.247, 68.247, 79.324
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.390 - 1.550
R-factor	0.1983
Rwork	0.197
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.690
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]	59.100	1.640
High resolution limit [Å]	1.550	1.550
Rmerge	0.086	0.743
Rmeas	0.089	0.775
Rpim	0.025	0.217
Total number of observations	382346	56200
Number of reflections	30932	4492
<I/σ(I)>	16.2	2.9
Completeness [%]	98.9
Redundancy	12.4	12.5
CC(1/2)	0.999	0.922

Crystallization Conditions

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