9KXM

Crystal structure of the PIN1 and fragment 57 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	69.110, 69.110, 79.140
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.010 - 1.640
R-factor	0.2229
Rwork	0.221
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.982
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]	33.010	1.680
High resolution limit [Å]	1.640	1.640
Rmerge	0.128	2.483
Rmeas	0.131	2.550
Rpim	0.031	0.578
Total number of observations	495821	38318
Number of reflections	26886	1979
<I/σ(I)>	20.9	1.4
Completeness [%]	98.5
Redundancy	18.4	19.4
CC(1/2)	1.000	0.871

Crystallization Conditions

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