Experiment: 4ZR8

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.65	290	native: Microlytics MGSC1 screen, B11: 18% PEG8000, 200 mM magnesium chloride, 100 mM Tris-HCl, pH 7.65, 11 mg/mL AcbaC.001152.a.B1.PW3767 + 2 mM NAD, cryoprotectant: 20% ethylene glycol, tray 262775, puck kzo2-10
2	VAPOR DIFFUSION, SITTING DROP	6.5	290	iodide: Microlytics MGSC1 screen, A12: 20% PEG4000, 200 mM calcium chloride, 100 mM Tris-HCl, pH 8.5, 11 mg/mL AcbaC.001152.a.B1.PW3767 + 2 mM NAD, cryoprotectant: 10% ethylene glycol + 250 mM sodium iodide, then 20% ethylene glycol + 500 mM sodium iodide, tray 262775, puck hml1-17

Crystal Properties
Matthews coefficient	Solvent content
2.21	44
2.21	44

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 65.54	α = 90
b = 83.38	β = 106.97
c = 68.46	γ = 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	100	CCD	RAYONIX MX-300		2015-04-16	M	SINGLE WAVELENGTH
2	2	100	CCD	RIGAKU SATURN 944+		2015-04-17

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97856	APS	21-ID-G
2	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (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	1.5	50	99.8	0.038	0.044	20.9	3.8		112341		-3	15.13

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.5	1.54	99.8		0.448	0.524	2.89	3.73

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	FREE R-VALUE	1.5	28.805	1.36	112318	5705	99.85	0.1306	0.129	0.1609	Random selection	22.1475

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]

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	12.768
f_angle_d	1.037
f_chiral_restr	0.046
f_bond_d	0.006
f_plane_restr	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5422
Nucleic Acid Atoms
Solvent Atoms	805
Heterogen Atoms	27

Software

Software
Software Name	Purpose
XDS	data scaling
XDS	data reduction
XSCALE	data scaling
PHASER	phasing
ARP	model building
Coot	model building
PHENIX	refinement

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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 R01GM133198.