8W11

Structure of human PIN1 covalently derivatized with SuFEx compound

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97946
Spacegroup name	I 41 3 2
Unit cell lengths	200.151, 200.151, 200.151
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.180 - 2.200
R-factor	0.1927
Rwork	0.191
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.863
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.760	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.232	1.560
Rmeas	0.234	1.603
Rpim	0.033	0.368
Total number of observations	1721393	64560
Number of reflections	34848	2987
<I/σ(I)>	23.6	0.6
Completeness [%]	100.0	100
Redundancy	44.2	18.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	2.0 M ammonium sulfate, 0.1 M sodium HEPES, 1% v/v polyethylene glycol 400