Experiment: 6BBZ

X-RAY DIFFRACTION - NEUTRON DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	6BC6

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	285	0.1 M Tris, pH 8.5, 0.3 M magnesium chloride, 15-17% PEG8000

Crystal Properties
Matthews coefficient	Solvent content
2.59	52.6

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 50.822	�� = 90
b = 86.169	�� = 94.55
c = 76.9	�� = 90

Symmetry
Space Group	I 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	298	IMAGE PLATE	RIGAKU RAXIS IV++		2017-07-01	M	SINGLE WAVELENGTH
2	1	neutron	298	DIFFRACTOMETER	ORNL ANGER CAMERA		2017-07-01	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	99.25	0.047		0.067	0.047	0.997		17.2	1.66		25874			32.2
2	2.2	15.57	92.2	0.148		0.173	0.087	0.979		10.2	3.4		15860			32.2

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		0.401		0.511	0.313	0.839			2.1
1	1.97	2.05		0.321		0.406	0.246	0.886			2.4
1	2.05	2.14		0.243		0.307	0.185	0.926			2.4
1	2.14	2.25		0.165		0.208	0.125	0.963			2.4
1	2.25	2.39		0.127		0.161	0.097	0.978			2.4
1	2.39	2.58		0.089		0.112	0.067	0.989			2.4
1	2.58	2.84		0.065		0.081	0.049	0.992			2.4
1	2.84	3.25		0.045		0.056	0.033	0.996			2.4
1	3.25	4.09		0.031		0.038	0.023	0.998			2.5
1	4.09	50		0.031		0.038	0.023	0.997			2.4

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	38.329		1.34		25867	1286	99.23		0.1519	0.1503	0.1814
NEUTRON DIFFRACTION	MOLECULAR REPLACEMENT	2.2	15.433				15512	763	92.47		0.1987	0.1976	0.2199

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	19.476
f_dihedral_angle_d	19.476
f_angle_d	0.81
f_angle_d	0.81
f_chiral_restr	0.074
f_chiral_restr	0.074
f_bond_d	0.013
f_bond_d	0.013
f_plane_restr	0.004
f_plane_restr	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2023
Nucleic Acid Atoms
Solvent Atoms	126
Heterogen Atoms	32

Software

Software
Software Name	Purpose
PHENIX	refinement
HKL-2000	data collection
HKL-2000	data scaling
PDB_EXTRACT	data extraction
HKL-3000	data reduction
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.