Experiment: 4POE

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3L8W

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5	291	MIXING TWO SOLUTIONS A AND B: SOLUTION A: PROTEIN AT 20MG/ML IN 50MM TRIS-ACETATE BUFFER, + 0.3M SODIUM AZIDE SATURATED BY URIC ACID (IN PRESENCE OF THE SOLID), PH 8.5 SOLUTION B: PEG-8000 18% IN TRIS BUFFER, BATCH METHOD, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.81	57.53

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 79.524	�� = 90
b = 95.24	�� = 90
c = 104.577	�� = 90

Symmetry
Space Group	I 2 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M	BENT MIRROR	2014-01-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	1.05	47.6	99.3	0.068		4.4		148909		2

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	1.05	1.12	54.8		0.325	2	3.15

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	3L8W	1.07	47	4	172500	148909		85.7	0.185	0.185

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]

Coordinate Error
Structure Solution Method	Refinement High Resolution	Refinement Low Resolution
4	2299	2669.5

RMS Deviations
Key	Refinement Restraint Deviation
s_from_restr_planes	0.406
s_non_zero_chiral_vol	0.092
s_approx_iso_adps	0.088
s_anti_bump_dis_restr	0.082
s_angle_d	0.076
s_zero_chiral_vol	0.075
s_similar_adp_cmpnt	0.038
s_bond_d	0.03
s_similar_dist
s_rigid_bond_adp_cmpnt

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2362
Nucleic Acid Atoms
Solvent Atoms	308
Heterogen Atoms	7

Software

Software
Software Name	Purpose
DNA	data collection
SHELX	model building
SHELXL-97	refinement
XDS	data reduction
SCALA	data scaling
TRUNCATE	data scaling
SHELX	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.