Experiment: 1RXS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		DETWINNED HEXAMERIC NATIVE UP

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH METHOD UNDER OIL	7.5	289	TRIS HCL, PEG4000, POTASSIUM ACETATE, 2'-DEOXYURIDINE, SODIUM ORTHOVANADATE, pH 7.50, BATCH METHOD UNDER OIL, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.25	44.85

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	115	IMAGE PLATE	MARRESEARCH	OSMIC	2002-08-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	2.8	40.49	97.8	0.123	5.4	3.1	173525	173525			46.18

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	2.8	2.94	95.3		0.413	1.8	3.1	19170

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	DETWINNED HEXAMERIC NATIVE UP	2.8	26.75	166227	166227	8725	99.16	0.17794	0.17794	0.17585	0.21814	RANDOM	17.286

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]
-0.11		0.1	0.91		-0.73

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.995
r_scangle_it	3.011
r_scbond_it	1.639
r_angle_refined_deg	1.362
r_mcangle_it	0.966
r_symmetry_vdw_refined	0.552
r_symmetry_hbond_refined	0.521
r_mcbond_it	0.474
r_nbd_refined	0.215
r_xyhbond_nbd_refined	0.15

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.995
r_scangle_it	3.011
r_scbond_it	1.639
r_angle_refined_deg	1.362
r_mcangle_it	0.966
r_symmetry_vdw_refined	0.552
r_symmetry_hbond_refined	0.521
r_mcbond_it	0.474
r_nbd_refined	0.215
r_xyhbond_nbd_refined	0.15
r_chiral_restr	0.088
r_metal_ion_refined	0.071
r_bond_refined_d	0.013
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded