Experiment: 3ZON

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4FVQ	PDB ENTRY 4FVQ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.1M MES PH 6.5, 12%(W/V) PEG 20000

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.69

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC CCD		2012-10-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03		Diamond	I03

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	2.15	83.72	95.3	0.16	5.4	2.6		19417

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	2.15	2.22	97		0.81	2.1	2.5

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 4FVQ	2.15	61.68	18013	972	92.34	0.21708	0.2144	0.26787	RANDOM	24.959

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]
0.69			-0.37		-0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.326
r_dihedral_angle_4_deg	18.58
r_dihedral_angle_3_deg	14.035
r_dihedral_angle_1_deg	6.173
r_mcangle_it	2.506
r_scbond_it	1.513
r_mcbond_it	1.496
r_mcbond_other	1.489
r_angle_refined_deg	1.421
r_angle_other_deg	0.781

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.326
r_dihedral_angle_4_deg	18.58
r_dihedral_angle_3_deg	14.035
r_dihedral_angle_1_deg	6.173
r_mcangle_it	2.506
r_scbond_it	1.513
r_mcbond_it	1.496
r_mcbond_other	1.489
r_angle_refined_deg	1.421
r_angle_other_deg	0.781
r_chiral_restr	0.075
r_bond_refined_d	0.009
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded