6NCI

Crystal structure of CDP-Chase: Vector 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	2018-03-29
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	61.771, 67.008, 111.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.470 - 2.080
R-factor	0.1741
Rwork	0.171
R-free	0.22260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q1p
RMSD bond length	0.009
RMSD bond angle	1.507
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]	29.470	2.130
High resolution limit [Å]	2.080	2.080
Rmerge	0.136	0.942
Rmeas	0.142	0.985
Rpim	0.039	0.280
Number of reflections	28297	1769
<I/σ(I)>	14.4
Completeness [%]	98.8	84.5
Redundancy	13	11.2
CC(1/2)	0.998	0.818

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