6NCH

Crystal structure of CDP-Chase: Raster data collection

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	61.711, 67.201, 111.286
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.760 - 2.000
R-factor	0.2029
Rwork	0.200
R-free	0.26130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q1p
RMSD bond length	0.008
RMSD bond angle	1.451
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.760	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.357	1.105
Rmeas	0.385	1.192
Rpim	0.137	0.425
Number of reflections	30674	2248
<I/σ(I)>	4.3
Completeness [%]	96.6	96.8
Redundancy	7	7
CC(1/2)	0.941	0.608

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1 M Tris-HCl pH 8.5, 0.2 to 0.3 M Lithium sulfate, 26 to 29% PEG-4000