9JZU

Crystal structure of the PIN1 and fragment 14 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	69.367, 69.367, 79.815
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.110 - 1.680
R-factor	0.2183
Rwork	0.216
R-free	0.24050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.920
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	1.710
High resolution limit [Å]	1.680	4.560	1.680
Rmerge	0.107	0.065	1.111
Rmeas	0.110	0.067	1.141
Rpim	0.025	0.016	0.257
Total number of observations	505730
Number of reflections	25826	1411	1264
<I/σ(I)>	5.9
Completeness [%]	100.0	99.9	100
Redundancy	19.6	17.9	19.3
CC(1/2)	1.000	0.998	0.971

Crystallization Conditions

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