Experiment: 3PK4

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-1 Urate oxidase; 2 mg.ml-1 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
2.99	58.86

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	CCD	ADSC QUANTUM 315r	MIRRORS	2010-09-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A	0.9797	ESRF	BM30A

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	1.85	30	99.9	0.064	15.3	4.8		35288		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	1.85	1.95	99.9	99.9	0.31	5.1	4.8

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	1.85	19.76	33452	1766	99.75	0.16109	0.15936	0.19341	RANDOM	25.571

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]
			-0.02		0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.126
r_dihedral_angle_3_deg	12.715
r_dihedral_angle_4_deg	11.375
r_dihedral_angle_1_deg	6.038
r_scangle_it	4.546
r_scbond_it	2.675
r_mcangle_it	1.786
r_angle_refined_deg	1.546
r_mcbond_it	0.928
r_chiral_restr	0.107

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.126
r_dihedral_angle_3_deg	12.715
r_dihedral_angle_4_deg	11.375
r_dihedral_angle_1_deg	6.038
r_scangle_it	4.546
r_scbond_it	2.675
r_mcangle_it	1.786
r_angle_refined_deg	1.546
r_mcbond_it	0.928
r_chiral_restr	0.107
r_bond_refined_d	0.015
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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