9JYS

Crystal structure of the PIN1 and fragment 5 complex.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL18U
Synchrotron site	NFPSS
Beamline	BL18U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96
Spacegroup name	P 31 2 1
Unit cell lengths	69.171, 69.171, 79.475
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.030 - 1.750
R-factor	0.2067
Rwork	0.204
R-free	0.23670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.945
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.030	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.130	0.799
Number of reflections	22692	1119
<I/σ(I)>	36	3.08
Completeness [%]	100.0	99.7
Redundancy	19.5	16.7
CC(1/2)	0.990	0.986

Crystallization Conditions

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