3ZFP

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3ZFN	PDB ENTRY 3ZFN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		100MM NAACETATE, PH 8.5 25% PEG6000

Crystal Properties
Matthews coefficient	Solvent content
2.1	42

Symmetry
Space Group	P 1 21 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	MARMOSAIC 225 mm CCD		2011-12-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X12		EMBL/DESY, HAMBURG	X12

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	1.25	20.5	98.9	0.05	12.4	3.7		37962		-3

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	1.25	1.32	97.4		0.49	2.6	3.7

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 3ZFN	1.25	21.17	36027	1927	98.87	0.16082	0.15839	0.20662	RANDOM	15.167

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]
0.33		-2.1	0.18		0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	56.89
r_dihedral_angle_2_deg	37.341
r_sphericity_bonded	23.493
r_rigid_bond_restr	23.435
r_dihedral_angle_3_deg	15.196
r_dihedral_angle_4_deg	8.889
r_dihedral_angle_1_deg	7.814
r_angle_other_deg	3.719
r_angle_refined_deg	2.604
r_chiral_restr	0.153

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	56.89
r_dihedral_angle_2_deg	37.341
r_sphericity_bonded	23.493
r_rigid_bond_restr	23.435
r_dihedral_angle_3_deg	15.196
r_dihedral_angle_4_deg	8.889
r_dihedral_angle_1_deg	7.814
r_angle_other_deg	3.719
r_angle_refined_deg	2.604
r_chiral_restr	0.153
r_gen_planes_other	0.03
r_bond_refined_d	0.026
r_gen_planes_refined	0.014
r_bond_other_d
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_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other