5L26

Structure of CNTnw in an inward-facing substrate-bound state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979
Spacegroup name	P 61
Unit cell lengths	115.220, 115.220, 264.028
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	55.052 - 3.400
R-factor	0.2437
Rwork	0.242
R-free	0.26620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tij
RMSD bond length	0.002
RMSD bond angle	0.719
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.052	3.610
High resolution limit [Å]	3.400	3.400
Rmerge		0.610
Rpim	0.080
Number of reflections	53753
<I/σ(I)>	4.7	1.2
Completeness [%]	99.7	100
Redundancy	7	7.4
CC(1/2)	1.000	0.480

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	290	1 M NaCl, 35% PEG400, pH 9.5