Experiment: 2DSA

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	298	1.0M K/NA tartrate, 0.1M MES, pH 6, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
3	58.98

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 112.2	α = 90
b = 112.2	β = 90
c = 221.9	γ = 120

Symmetry
Space Group	H 3

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 315		2006-05-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	0.97	SSRL	BL9-1

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	2.1	50	95	0.058		4.5		54562			42

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	2.1	2.18			0.54		2.9	3778

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	1F2E	2.1	44.5	54562	2918	94.52	0.20471	0.20305	0.23625	RANDOM	42.677

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]
-0.42	-0.21		-0.42		0.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.091
r_dihedral_angle_4_deg	20.331
r_dihedral_angle_3_deg	16.539
r_dihedral_angle_1_deg	5.111
r_scangle_it	2.376
r_scbond_it	1.495
r_angle_refined_deg	1.259
r_mcangle_it	1.18
r_mcbond_it	0.665
r_nbtor_refined	0.297

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	42.091
r_dihedral_angle_4_deg	20.331
r_dihedral_angle_3_deg	16.539
r_dihedral_angle_1_deg	5.111
r_scangle_it	2.376
r_scbond_it	1.495
r_angle_refined_deg	1.259
r_mcangle_it	1.18
r_mcbond_it	0.665
r_nbtor_refined	0.297
r_symmetry_vdw_refined	0.247
r_nbd_refined	0.193
r_xyhbond_nbd_refined	0.141
r_chiral_restr	0.082
r_symmetry_hbond_refined	0.062
r_bond_refined_d	0.01
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6224
Nucleic Acid Atoms
Solvent Atoms	205
Heterogen Atoms	144

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
HKL-2000	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.