7KU1

Data clustering and dynamics of chymotrypsinogen cluster 139 (green) structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 41 21 2
Unit cell lengths	114.490, 114.490, 51.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.690 - 2.390
R-factor	0.2228
Rwork	0.221
R-free	0.26370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ex3
RMSD bond length	0.009
RMSD bond angle	1.003
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.680
High resolution limit [Å]	2.000	2.450
Number of reflections	14139	2130
<I/σ(I)>	19.05
Completeness [%]	43.7
Redundancy	66
CC(1/2)	0.998	0.789

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	1.0 M-2.0 M ammonium sulfate, 0.1 M MES pH 6.5, and 10% or 15% dioxane
1	VAPOR DIFFUSION, HANGING DROP		295	1.0 M-2.0 M ammonium sulfate, 0.1 M MES pH 6.5, and 10% or 15% dioxane