9JZ6

Crystal structure of the PIN1 and fragment 11 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	69.108, 69.108, 79.927
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.920 - 1.650
R-factor	0.2161
Rwork	0.215
R-free	0.22510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.877
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.090	0.059	1.415
Rmeas	0.093	0.061	1.452
Rpim	0.021	0.014	0.324
Total number of observations	533611
Number of reflections	27143	1491	1332
<I/σ(I)>	5.5
Completeness [%]	100.0	100	100
Redundancy	19.7	18	19.4
CC(1/2)	0.998	0.998	0.933

Crystallization Conditions

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