9KXF

Crystal structure of the PIN1 and fragment 39 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 PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	69.050, 69.050, 78.630
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.850 - 1.710
R-factor	0.2146
Rwork	0.213
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.038
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]	32.850	1.750
High resolution limit [Å]	1.710	1.710
Rmerge	0.103	1.788
Rmeas	0.106	1.838
Rpim	0.026	0.422
Total number of observations	400195	32578
Number of reflections	22959	1739
<I/σ(I)>	19.8	1.6
Completeness [%]	95.8
Redundancy	17.4	18.7
CC(1/2)	0.999	0.895

Crystallization Conditions

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