Experiment: 6NTJ

X-RAY DIFFRACTION - NEUTRON DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6BBZ

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	polyethylene glycol (PEG) 8000, 0.2 M MgCl2, 0.1 M Tris, pH 8.5

Crystal Properties
Matthews coefficient	Solvent content
2.62	53.05

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 89.319	�� = 90
b = 86.228	�� = 120.4
c = 51.003	�� = 90

Symmetry
Space Group	C 1 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	293	IMAGE PLATE	RIGAKU RAXIS IV++		2018-01-01	M	SINGLE WAVELENGTH
2	1	neutron	293	AREA DETECTOR	ORNL ANGER CAMERA		2018-01-01	L	LAUE

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418
2	NUCLEAR REACTOR	ORNL Spallation Neutron Source BEAMLINE MANDI	2.0-4.0	ORNL Spallation Neutron Source	MANDI

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	R Split (All)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.9	50	98.4	0.056		0.068	0.039			18.8	2.8		26002			34.34
2	2.35	16.8	76.9	0.117		0.146	0.085	0.989		8	2.6		10677			34.34

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	R Merge I (Observed)	R-Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	R Split (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	1.97		0.658		0.822	0.484	0.671			2.6
1	1.97	2.05		0.518		0.646	0.379	0.726			2.8
1	2.05	2.14		0.36		0.447	0.26	0.85			2.8
1	2.14	2.25		0.26		0.322	0.186	0.906			2.8
1	2.25	2.39		0.176		0.217	0.126	0.951			2.8
1	2.39	2.58		0.127		0.157	0.091	0.977			2.8
1	2.58	2.84		0.083		0.103	0.059	0.988			2.8
1	2.84	3.25		0.052		0.064	0.037	0.995			2.9
1	3.25	4.09		0.035		0.043	0.024	0.997			2.9
1	4.09	50		0.037		0.045	0.025	0.996			3
2	2.35	2.48		0.29			0.204				2.5

Refinement

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	1.9	43.114		1.34		25996	1304	98.27		0.1588	0.1566	0.1997		54.987
NEUTRON DIFFRACTION	MOLECULAR REPLACEMENT	2.35	16.8				10675	535	76.08		0.2671	0.2648	0.3092

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2022
Nucleic Acid Atoms
Solvent Atoms	452
Heterogen Atoms	77

Software

Software
Software Name	Purpose
PHENIX	refinement
HKL-2000	data reduction
HKL-3000	data scaling
PHASER	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.