9JZV

Crystal structure of the PIN1 and fragment 15 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	70.645, 70.645, 80.802
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.710 - 1.900
R-factor	0.2345
Rwork	0.230
R-free	0.27540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.052
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	1.930
High resolution limit [Å]	1.900	5.160	1.900
Rmerge	0.175	0.100	1.414
Rmeas	0.211	0.120	1.704
Rpim	0.116	0.065	0.939
Total number of observations	57434
Number of reflections	18125	946	904
<I/σ(I)>	5.1
Completeness [%]	96.2	90.8	98.2
Redundancy	3.2	3.1	3.1
CC(1/2)	0.958	0.970	0.460

Crystallization Conditions

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