9KEB

Crystal structure of the PIN1 and fragment 24 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	69.759, 69.759, 79.284
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.210 - 1.650
R-factor	0.1938
Rwork	0.192
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.943
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	0.113	0.074	0.764
Rmeas	0.116	0.076	0.791
Rpim	0.026	0.018	0.198
Total number of observations	536448
Number of reflections	27340	1495	1353
<I/σ(I)>	4.9
Completeness [%]	100.0	99.9	100
Redundancy	19.6	18.1	15.2
CC(1/2)	0.999	0.998	0.950

Crystallization Conditions

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