9KEL

Crystal structure of the PIN1 and fragment 26 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	69.645, 69.645, 79.451
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.180 - 1.960
R-factor	0.2143
Rwork	0.211
R-free	0.24490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.029
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	2.000
High resolution limit [Å]	1.960	5.350	1.970
Rmerge	0.124	0.055	1.149
Rmeas	0.127	0.057	1.178
Rpim	0.029	0.014	0.259
Number of reflections	16370	904	821
<I/σ(I)>	4.7
Completeness [%]	100.0	99.9	100
Redundancy	19.7	17.4	20.5
CC(1/2)	0.998	0.998	0.964

Crystallization Conditions

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