9KFC

Crystal structure of the PIN1 and fragment 40 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	2024-06-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	68.720, 68.720, 78.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.860 - 1.560
R-factor	0.2006
Rwork	0.199
R-free	0.22590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.939
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]	32.860	1.600
High resolution limit [Å]	1.560	1.560
Rmerge	0.056	2.341
Rmeas	0.058	2.405
Rpim	0.013	0.547
Total number of observations	584976	43335
Number of reflections	30987	2274
<I/σ(I)>	26.8	1.5
Completeness [%]	99.4
Redundancy	18.9	19.1
CC(1/2)	1.000	0.780

Crystallization Conditions

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