Experiment: 3ZDU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4AGU	ENSEMBLE OF PDB ENTRIES 4AGU AND 4AAA
experimental model	PDB	4AAA	ENSEMBLE OF PDB ENTRIES 4AGU AND 4AAA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.03M ZN CL, 30% PEG_6000, 5% ETHYLENE GLYCOL, MES PH5.5

Crystal Properties
Matthews coefficient	Solvent content
2.72	54.8

Symmetry
Space Group	P 31 2 1

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		2012-10-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04		Diamond	I04

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	2.2	54.54	99.9	0.1	10.7	5.2		20446		2

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	2.27	100		0.63	2.5	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	ENSEMBLE OF PDB ENTRIES 4AGU AND 4AAA	2.2	45.89	18821	1013	97.1	0.21662	0.21425	0.26248	RANDOM	55.118

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]
1.27	1.27		1.27		-4.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.15
r_dihedral_angle_4_deg	24.066
r_dihedral_angle_3_deg	14.956
r_dihedral_angle_1_deg	6.554
r_mcangle_it	1.823
r_scbond_it	1.763
r_angle_refined_deg	1.51
r_mcbond_it	1.143
r_mcbond_other	1.142
r_angle_other_deg	0.793

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.15
r_dihedral_angle_4_deg	24.066
r_dihedral_angle_3_deg	14.956
r_dihedral_angle_1_deg	6.554
r_mcangle_it	1.823
r_scbond_it	1.763
r_angle_refined_deg	1.51
r_mcbond_it	1.143
r_mcbond_other	1.142
r_angle_other_deg	0.793
r_chiral_restr	0.086
r_bond_refined_d	0.013
r_gen_planes_refined	0.007
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