Experiment: 1USI

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		pH 6.50

Crystal Properties
Matthews coefficient	Solvent content
2.5	51

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	100				2003-03-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I711		MAX II	I711

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	1.8	35	96.2	0.095	10.6	3.1		60887

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	1.8	1.83	74		0.45	1.5	1.9

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	PDB ENTRY 1USG	1.8	35	60887	3242	96.2	0.191	0.189	0.222	RANDOM	22.63

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]
-0.6		-0.17	0.36		0.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.982
r_scangle_it	5.238
r_scbond_it	3.329
r_mcangle_it	1.884
r_angle_refined_deg	1.87
r_mcbond_it	1.114
r_angle_other_deg	0.928
r_symmetry_vdw_refined	0.257
r_nbd_other	0.251
r_symmetry_hbond_refined	0.218

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.982
r_scangle_it	5.238
r_scbond_it	3.329
r_mcangle_it	1.884
r_angle_refined_deg	1.87
r_mcbond_it	1.114
r_angle_other_deg	0.928
r_symmetry_vdw_refined	0.257
r_nbd_other	0.251
r_symmetry_hbond_refined	0.218
r_nbd_refined	0.217
r_symmetry_vdw_other	0.212
r_xyhbond_nbd_refined	0.138
r_chiral_restr	0.122
r_nbtor_other	0.092
r_bond_refined_d	0.025
r_gen_planes_other	0.012
r_gen_planes_refined	0.011
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded