9KF0

Crystal structure of the PIN1 and fragment 32 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	2024-05-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 31 2 1
Unit cell lengths	68.790, 68.790, 78.960
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.560 - 1.820
R-factor	0.2456
Rwork	0.242
R-free	0.27260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.048
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]	47.560	1.870
High resolution limit [Å]	1.820	1.820
Rmerge	0.234	2.379
Rmeas	0.242	2.443
Rpim	0.059	0.552
Total number of observations	327088	28568
Number of reflections	18426	1465
<I/σ(I)>	15	1.5
Completeness [%]	92.5
Redundancy	17.8	19.5
CC(1/2)	0.994	0.925

Crystallization Conditions

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