Experiment: 2ATW

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	291	PEG 8000, Potassium dihydrogenphosphate, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.34	46.9

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 64.564	α = 90
b = 89.543	β = 90
c = 100.893	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		IMAGE PLATE	RIGAKU RAXIS		2004-10-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	OTHER	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.25	15	99.4	0.058	0.078	17.1	3.5	28345	28167		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.25	2.33	99		0.41	0.46	2.8		2770

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	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	THROUGHOUT	PDB entry 2ASB	2.25	15	26889	26701	1425	99.37	0.20934	0.20934	0.20599	0.27267	RANDOM	33.368

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]
-0.52			0.91		-0.39

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	18.571
r_dihedral_angle_1_deg	4.277
r_scangle_it	3.95
r_scbond_it	2.54
r_angle_refined_deg	1.734
r_mcangle_it	1.704
r_mcbond_it	0.895
r_symmetry_hbond_refined	0.253
r_nbd_refined	0.249
r_symmetry_vdw_refined	0.239

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	18.571
r_dihedral_angle_1_deg	4.277
r_scangle_it	3.95
r_scbond_it	2.54
r_angle_refined_deg	1.734
r_mcangle_it	1.704
r_mcbond_it	0.895
r_symmetry_hbond_refined	0.253
r_nbd_refined	0.249
r_symmetry_vdw_refined	0.239
r_xyhbond_nbd_refined	0.188
r_chiral_restr	0.104
r_bond_refined_d	0.015
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3365
Nucleic Acid Atoms	510
Solvent Atoms	208
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling
AMoRE	phasing

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.