Experiment: 2UYU

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.4		40% (V/V) ETHYLENE GLYCOL, 100 MM HEPES (PH 7.5), 5% (W/V) PEG 3000, RESULTING PH: 7.4

Crystal Properties
Matthews coefficient	Solvent content
2.7	54.1

Symmetry
Space Group	P 4 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH		2003-10-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11		EMBL/DESY, HAMBURG	X11

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	1.96	20	99.7	0.06	16.47	4.84		47844		3.9

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	1.96	1.99	100		0.41	3.9	4.89

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 1OJR	1.96	19.96	44494	3350	99.9	0.204	0.201	0.245	RANDOM	27.21

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]
1.57			1.57		-3.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	44.796
r_dihedral_angle_3_deg	15.055
r_dihedral_angle_4_deg	7.749
r_dihedral_angle_1_deg	5.982
r_scangle_it	3.394
r_scbond_it	2.48
r_angle_refined_deg	1.71
r_mcangle_it	1.552
r_mcbond_it	1.048
r_symmetry_hbond_refined	0.354

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	44.796
r_dihedral_angle_3_deg	15.055
r_dihedral_angle_4_deg	7.749
r_dihedral_angle_1_deg	5.982
r_scangle_it	3.394
r_scbond_it	2.48
r_angle_refined_deg	1.71
r_mcangle_it	1.552
r_mcbond_it	1.048
r_symmetry_hbond_refined	0.354
r_nbtor_refined	0.313
r_nbd_refined	0.233
r_xyhbond_nbd_refined	0.194
r_symmetry_vdw_refined	0.169
r_chiral_restr	0.129
r_bond_refined_d	0.021
r_gen_planes_refined	0.008
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_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