9IT1

Crystal structure of Pin1 using laue diffraction

Experimental procedure

Experimental method	LAUE
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL03HB
Synchrotron site	SSRF
Beamline	BL03HB
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.6-1.7
Spacegroup name	P 31 2 1
Unit cell lengths	68.200, 68.200, 78.700
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.320 - 2.000
R-factor	0.3203
Rwork	0.318
R-free	0.33880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.536
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.19_4092: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	22.320	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.251	0.586
Rmeas	0.295	0.782
Rpim	0.147	0.512
Total number of observations	30153	1012
Number of reflections	11359	688
<I/σ(I)>	3.4	0.7
Completeness [%]	78.8
Redundancy	2.7	1.5
CC(1/2)	0.839	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277	0.1M HEPES PH(7.5), 1% PEG400,2.2M (NH4)2SO4