5U9W

Structure of CNTnw N149L in the intermediate 3 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	2016-10-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97779
Spacegroup name	P 61
Unit cell lengths	115.588, 115.588, 272.394
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.964 - 3.555
R-factor	0.2547
Rwork	0.253
R-free	0.27560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5l26
RMSD bond length	0.010
RMSD bond angle	0.974
Data reduction software	HKL-2000 (v705a)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.610
High resolution limit [Å]	3.550	3.550
Rpim	0.050	0.690
Number of reflections	24655
<I/σ(I)>	16.4	1.7
Completeness [%]	99.9	100
Redundancy	8.4	8.5
CC(1/2)	0.930	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	290	10mM Mg(OAc)2, 25% PEG400