5L27

Structure of CNTnw N149L in the intermediate 1 state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-12
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 61
Unit cell lengths	116.100, 116.100, 272.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.638 - 4.100
R-factor	0.2716
Rwork	0.269
R-free	0.30860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l26
RMSD bond length	0.003
RMSD bond angle	0.710
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]	37.640	4.580
High resolution limit [Å]	4.100	4.100
Rpim	0.060	0.480
Number of reflections	16224
<I/σ(I)>	7.3	2.4
Completeness [%]	99.9	99.9
Redundancy	4.7	4.7
CC(1/2)	0.980	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	50 mM Mg(OAc)2, 30% PEG400, 100 mM KCl, pH 7.5