Experiment: 3PKU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2IBA	PDB entry 2IBA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH	8.5	298	10-15 mg/ml urate oxidase, 2mg/ml 8-azaxanthine, 50 mM Tris/HCl pH 8.5, 5-8 % PEG 8000, 0-0.05 M NaCl, BATCH, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.97	58.62

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	IMAGE PLATE	MAR scanner 345 mm plate	Mirrors	2007-11-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.976	ESRF	BM14

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	1.75	30	99.1	0.044	34	4.9		41022		1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.75	1.81	91.7		0.2	5.5	4.5	3756

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	RIGID BODY	THROUGHOUT	PDB entry 2IBA	1.75	14.97	38884	2060	99.09	0.16499	0.16343	0.19562	RANDOM	20.808

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.824
r_dihedral_angle_3_deg	12.393
r_dihedral_angle_4_deg	10.212
r_dihedral_angle_1_deg	5.955
r_scangle_it	4.359
r_scbond_it	2.643
r_mcangle_it	1.723
r_angle_refined_deg	1.44
r_mcbond_it	0.901
r_nbtor_refined	0.309

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.824
r_dihedral_angle_3_deg	12.393
r_dihedral_angle_4_deg	10.212
r_dihedral_angle_1_deg	5.955
r_scangle_it	4.359
r_scbond_it	2.643
r_mcangle_it	1.723
r_angle_refined_deg	1.44
r_mcbond_it	0.901
r_nbtor_refined	0.309
r_nbd_refined	0.208
r_symmetry_vdw_refined	0.171
r_symmetry_hbond_refined	0.123
r_xyhbond_nbd_refined	0.119
r_chiral_restr	0.105
r_metal_ion_refined	0.037
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
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_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