7KU3

Data clustering and dynamics of chymotrypsinogen cluster 141 (cyan) 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	111.330, 111.330, 51.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.130 - 2.000
R-factor	0.183
Rwork	0.181
R-free	0.21010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ex3
RMSD bond length	0.006
RMSD bond angle	0.767
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	2.120
High resolution limit [Å]	2.000	2.000
Number of reflections	22533	3507
<I/σ(I)>	29.17
Completeness [%]	100.0
Redundancy	181
CC(1/2)	1.000	0.934

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