9KEW

Crystal structure of the PIN1 and fragment 29 complex.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
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	69.727, 69.727, 79.428
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.220 - 1.600
R-factor	0.2033
Rwork	0.202
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.999
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	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.107	0.064	1.155
Rmeas	0.110	0.066	1.188
Rpim	0.025	0.015	0.275
Total number of observations	586131
Number of reflections	29886	1622	1450
<I/σ(I)>	6.1
Completeness [%]	100.0	99.9	100
Redundancy	19.6	17.9	18.5
CC(1/2)	0.995	0.998	0.935

Crystallization Conditions

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