9KEQ

Crystal structure of the PIN1 and fragment 27 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	2024-05-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96
Spacegroup name	P 31 2 1
Unit cell lengths	69.495, 69.495, 79.416
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.140 - 1.530
R-factor	0.2065
Rwork	0.206
R-free	0.21630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.936
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	1.560
High resolution limit [Å]	1.530	4.150	1.530
Rmerge	0.108	0.066	0.687
Rmeas	0.111	0.068	0.710
Rpim	0.026	0.016	0.177
Total number of observations	650979
Number of reflections	33970	1845	1666
<I/σ(I)>	6.7
Completeness [%]	100.0	100	100
Redundancy	19.2	17.8	15.8
CC(1/2)	0.995	0.998	0.948

Crystallization Conditions

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