Experiment: 6AP8

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	HEPES 0.1M, MPD 5%, PEG 6000 8%

Crystal Properties
Matthews coefficient	Solvent content
2.16	43.03

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 48.005	α = 90
b = 88.433	β = 90
c = 119.026	γ = 90

Symmetry
Space Group	P 21 21 21

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	ADSC QUANTUM 210r		2015-11-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2	0.9537	Australian Synchrotron	MX2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	1.27	48.01	100	0.154	0.159	0.042	0.999	12	14.5		134179			10.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.27	1.29	100		1.992	2.066	0.543	0.549		14.3

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	MOLECULAR REPLACEMENT	THROUGHOUT	3W04	1.27	44.52	127214	6862	100	0.121	0.1192	0.1542	RANDOM	13.154

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]
-1.35			0.68		0.67

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	30.654
r_dihedral_angle_2_deg	26.064
r_dihedral_angle_4_deg	17.387
r_dihedral_angle_3_deg	11.348
r_sphericity_bonded	11.08
r_dihedral_angle_1_deg	6.016
r_rigid_bond_restr	3.331
r_angle_refined_deg	1.958
r_angle_other_deg	1.763
r_chiral_restr	0.136

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	30.654
r_dihedral_angle_2_deg	26.064
r_dihedral_angle_4_deg	17.387
r_dihedral_angle_3_deg	11.348
r_sphericity_bonded	11.08
r_dihedral_angle_1_deg	6.016
r_rigid_bond_restr	3.331
r_angle_refined_deg	1.958
r_angle_other_deg	1.763
r_chiral_restr	0.136
r_bond_refined_d	0.02
r_gen_planes_refined	0.014
r_gen_planes_other	0.014
r_bond_other_d	0.012

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4116
Nucleic Acid Atoms
Solvent Atoms	647
Heterogen Atoms	52

Software

Software
Software Name	Purpose
XDS	data processing
Aimless	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction

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 R01GM133198.