Experiment: 3SN6

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3P0G	PDB entries 3P0G, 1AZT, 1GP2, 2RH1
experimental model	PDB	1AZT	PDB entries 3P0G, 1AZT, 1GP2, 2RH1
experimental model	PDB	1GP2	PDB entries 3P0G, 1AZT, 1GP2, 2RH1
experimental model	PDB	2RH1	PDB entries 3P0G, 1AZT, 1GP2, 2RH1

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	LIPIDIC CUBIC PHASE	6.5	293	350-450 mM potassium nitrate, 100 mM MES, 1 mM TCEP, 10 mM phosphonoformate, 0.01 mM BI167107, 18-22% PEG400. Crystals were grown in a 10:1 (w:w) MAG 7.7:cholesterol lipid mix. , pH 6.5, Lipidic cubic phase, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.08	60.05

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 119.339	�� = 90
b = 64.555	�� = 91.67
c = 131.24	�� = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	78	CCD	MARMOSAIC 300 mm CCD	Mirrors	2011-04-15	M	SINGLE WAVELENGTH
2	1	x-ray	78	CCD	MARMOSAIC 300 mm CCD	Mirrors	2011-04-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	1.033	APS	23-ID-B

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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
1,2	3.2	50	91.2	0.156		6.5		31685		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2	3.2	3.26	53.9		0.553	1.81	5	943

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	PDB entries 3P0G, 1AZT, 1GP2, 2RH1	3.2	40.675	1.35	31073	1557	92.82	0.2282	0.2255	0.2772

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]
-7.0864		1.9451	2.9389		1.7946

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	12.385
f_angle_d	0.709
f_chiral_restr	0.051
f_bond_d	0.003
f_plane_restr	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	10247
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	27

Software

Software
Software Name	Purpose
Blu-Ice	data collection
PHASER	phasing
PHENIX	refinement
HKL-2000	data reduction
HKL-2000	data scaling

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.