9KFZ

Crystal structure of the PIN1 and fragment 59 complex

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
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	68.470, 68.470, 78.950
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.050 - 1.430
R-factor	0.2002
Rwork	0.199
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.990
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]	24.050	1.470
High resolution limit [Å]	1.430	1.430
Rmerge	0.105	1.174
Rmeas	0.108	1.244
Rpim	0.025	0.403
Total number of observations	691907	24211
Number of reflections	39594	2654
<I/σ(I)>	15.8	1.7
Completeness [%]	98.9
Redundancy	17.5	9.1
CC(1/2)	0.998	0.837

Crystallization Conditions

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