9KXO

Crystal structure of the PIN1 and fragment 21 complex.

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	2024-05-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96
Spacegroup name	P 31 2 1
Unit cell lengths	69.242, 69.242, 79.696
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.980 - 1.750
R-factor	0.2065
Rwork	0.205
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.983
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	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.151	0.074	1.846
Rmeas	0.159	0.078	1.940
Rpim	0.049	0.025	0.593
Total number of observations	248825
Number of reflections	22916	1258	1137
<I/σ(I)>	4
Completeness [%]	100.0	99.8	100
Redundancy	10.9	10	10.7
CC(1/2)	0.986	0.996	0.928

Crystallization Conditions

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