Experiment: 1JJ6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		MIRAS PHASES

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	280	Hanging drop vapor diffusion at 4C, with initial concentration in drop of 0.13 mM DNA, 0.33 mM Hin, 46 mM Tris (pH 8.5), 46 mM CaCl2, 63 mM NaCl, 11.6% v/v PEG400, and 2.03 mM Na cacodylate. Reservoir solution contains 100 mM Tris (pH 8.5), 100 mM CaCl2, 100 mM NaCl, and 25% PEG400. Concentration of PEG400 in reservoir solution was increased in 5% increments to 35%., VAPOR DIFFUSION, HANGING DROP, temperature 280K

Crystal Properties
Matthews coefficient	Solvent content
2.68	52.3

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD			1999-06-01	M	MAD

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

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.3	30	89.55	0.067	21.07	43		6695			54

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.3	2.4	55.33		0.192	6.34

Statistics
Diffraction ID	Structure Solution 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	MIRAS	MIRAS PHASES	2.3	30	6695	681	89.55	0.238	0.238	0.2807	RANDOM	52

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]
18.32			12.82		-31.13

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	18.16
c_scangle_it	7.6
c_mcangle_it	4.9
c_scbond_it	3
c_mcbond_it	2
c_improper_angle_d	1.976
c_angle_deg	1.887
c_bond_d	0.011
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	18.16
c_scangle_it	7.6
c_mcangle_it	4.9
c_scbond_it	3
c_mcbond_it	2
c_improper_angle_d	1.976
c_angle_deg	1.887
c_bond_d	0.011
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot