9KXE

Crystal structure of the PIN1 and fragment 38 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	68.770, 68.770, 79.230
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.380 - 1.610
R-factor	0.2053
Rwork	0.204
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.042
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]	34.380	1.650
High resolution limit [Å]	1.610	1.610
Rmerge	0.077	1.703
Rmeas	0.079	1.748
Rpim	0.018	0.392
Total number of observations	539774	41093
Number of reflections	28545	2086
<I/σ(I)>	20.2	1.7
Completeness [%]	99.9
Redundancy	18.9	19.7
CC(1/2)	0.999	0.875

Crystallization Conditions

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