Experiment: 1USK

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.6		PEG 4000, SODIUM CITRATE, PH 5.6, 2-PROPANOL

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.1

Symmetry
Space Group	P 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	2	38	79.1	0.164	4.6	2.8		72985

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	2.03	22.7		0.431	1.4	1.1

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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1USI	2	72.55	69282	3702	79.1	0.214	0.212	0.252	RANDOM	26.77

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]
-0.38	0.04	-0.07	-0.04	1.08	1.24

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.947
r_scangle_it	1.421
r_angle_refined_deg	0.937
r_scbond_it	0.842
r_angle_other_deg	0.735
r_mcangle_it	0.6
r_mcbond_it	0.315
r_nbd_other	0.204
r_symmetry_vdw_other	0.191
r_nbd_refined	0.168

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	4.947
r_scangle_it	1.421
r_angle_refined_deg	0.937
r_scbond_it	0.842
r_angle_other_deg	0.735
r_mcangle_it	0.6
r_mcbond_it	0.315
r_nbd_other	0.204
r_symmetry_vdw_other	0.191
r_nbd_refined	0.168
r_symmetry_vdw_refined	0.15
r_xyhbond_nbd_refined	0.137
r_symmetry_hbond_refined	0.115
r_nbtor_other	0.078
r_chiral_restr	0.058
r_bond_refined_d	0.007
r_bond_other_d	0.002
r_gen_planes_refined	0.002
r_gen_planes_other	0.001
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