Experiment: 2RDA

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1HVY

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	9	277	10-20% PEG 4K, 3mM KPi, 20mM BME, 0.1M tris, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.94	58.13

Symmetry
Space Group	P 32 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD		2007-02-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.000	APS	22-ID

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	2.67	50	97.1	0.207	15.5	7.1		72672		1

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)
	2.67	2.77	94.9		0.647	15.5	3.1

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		THROUGHOUT	1HVY	2.67	107.21	67080	3559	97.2	0.21215	0.20856	0.27947	RANDOM	44.228

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]
-1.67	-0.83		-1.67		2.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.528
r_dihedral_angle_3_deg	23.027
r_dihedral_angle_4_deg	22.205
r_dihedral_angle_1_deg	9.186
r_scangle_it	6.258
r_scbond_it	4.233
r_angle_refined_deg	3.06
r_mcangle_it	2.927
r_mcbond_it	1.774
r_nbtor_refined	0.355

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.528
r_dihedral_angle_3_deg	23.027
r_dihedral_angle_4_deg	22.205
r_dihedral_angle_1_deg	9.186
r_scangle_it	6.258
r_scbond_it	4.233
r_angle_refined_deg	3.06
r_mcangle_it	2.927
r_mcbond_it	1.774
r_nbtor_refined	0.355
r_nbd_refined	0.295
r_xyhbond_nbd_refined	0.222
r_symmetry_vdw_refined	0.22
r_symmetry_hbond_refined	0.2
r_chiral_restr	0.192
r_bond_refined_d	0.038
r_gen_planes_refined	0.014
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	13619
Nucleic Acid Atoms
Solvent Atoms	182
Heterogen Atoms	33