9KXD

Crystal structure of the PIN1 and fragment 37 complex.

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	68.540, 68.540, 78.920
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.440 - 1.600
R-factor	0.1997
Rwork	0.198
R-free	0.22060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.985
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]	47.440	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.093	2.232
Rmeas	0.095	2.291
Rpim	0.022	0.512
Total number of observations	546430	41346
Number of reflections	28815	2090
<I/σ(I)>	17.3	1.6
Completeness [%]	100.0
Redundancy	19	19.8
CC(1/2)	0.999	0.824

Crystallization Conditions

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