7KU2

Data clustering and dynamics of chymotrypsinogen clulster 140 (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	115.570, 115.570, 52.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.892 - 2.185
R-factor	0.2109
Rwork	0.210
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ex3
RMSD bond length	0.008
RMSD bond angle	0.864
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.270
High resolution limit [Å]	2.000	2.120
Number of reflections	18970	2081
<I/σ(I)>	20.8
Completeness [%]	77.5
Redundancy	66
CC(1/2)	0.999	0.946

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