9KXP

Crystal structure of the PIN1 and fragment 33 complex.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96
Spacegroup name	P 31 2 1
Unit cell lengths	69.498, 69.498, 79.224
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.130 - 1.810
R-factor	0.2262
Rwork	0.222
R-free	0.26670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.118
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.840
High resolution limit [Å]	1.810	4.910	1.810
Rmerge	0.179	0.111	1.628
Rmeas	0.185	0.114	1.673
Rpim	0.043	0.028	0.384
Total number of observations	403065
Number of reflections	20771	1148	1036
<I/σ(I)>	4.3
Completeness [%]	100.0	99.9	100
Redundancy	19.4	17.2	18.9
CC(1/2)	0.987	0.996	0.950

Crystallization Conditions

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