Experiment: 2FID

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.6	295	20-25% PEG 4000, 0.2M lithium sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
3.16	61.08

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 81.967	α = 90
b = 81.967	β = 90
c = 54.443	γ = 120

Symmetry
Space Group	P 61

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 4		2005-09-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X12C	1.2820	NSLS	X12C

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.8	71.07	95.7			5005	5005

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.8	2.9	77.1

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	2.8	71.07	5005	4514	491	95.81	0.21687	0.21687	0.2115	0.26775	RANDOM	59.45

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]
-4.89	-2.45		-4.89		7.34

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.24
r_dihedral_angle_4_deg	24.361
r_dihedral_angle_3_deg	18.538
r_dihedral_angle_1_deg	4.945
r_angle_refined_deg	1.024
r_scangle_it	0.974
r_scbond_it	0.58
r_mcangle_it	0.391
r_nbtor_refined	0.3
r_mcbond_it	0.213

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.24
r_dihedral_angle_4_deg	24.361
r_dihedral_angle_3_deg	18.538
r_dihedral_angle_1_deg	4.945
r_angle_refined_deg	1.024
r_scangle_it	0.974
r_scbond_it	0.58
r_mcangle_it	0.391
r_nbtor_refined	0.3
r_mcbond_it	0.213
r_nbd_refined	0.19
r_symmetry_vdw_refined	0.109
r_xyhbond_nbd_refined	0.105
r_chiral_restr	0.064
r_symmetry_hbond_refined	0.063
r_bond_refined_d	0.007
r_gen_planes_refined	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1086
Nucleic Acid Atoms
Solvent Atoms	2
Heterogen Atoms	1

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling
SOLVE	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.