Experiment: 3ZFN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		SEMET-SUBSTITUTED PROTEIN

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		100MM NA ACETATE, PH8.5 50% PEG6000

Crystal Properties
Matthews coefficient	Solvent content
2.1	41

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	ADSC QUANTUM 315r		2011-04-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4		ESRF	ID14-4

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	1.5	40	96.5	0.05	15	3.7		21445		-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	1.5	1.54	95.3		0.21	5.2	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	MAD	THROUGHOUT	SEMET-SUBSTITUTED PROTEIN	1.5	28.71	20308	1085	96.03	0.17303	0.16959	0.23883	RANDOM	17.747

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]
1.7		-0.78	-2.39		0.73

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	43.642
r_dihedral_angle_2_deg	36.135
r_rigid_bond_restr	22.638
r_dihedral_angle_3_deg	17.372
r_dihedral_angle_4_deg	16.593
r_sphericity_bonded	12.638
r_dihedral_angle_1_deg	7.414
r_angle_other_deg	3.72
r_angle_refined_deg	2.111
r_chiral_restr	0.165

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	43.642
r_dihedral_angle_2_deg	36.135
r_rigid_bond_restr	22.638
r_dihedral_angle_3_deg	17.372
r_dihedral_angle_4_deg	16.593
r_sphericity_bonded	12.638
r_dihedral_angle_1_deg	7.414
r_angle_other_deg	3.72
r_angle_refined_deg	2.111
r_chiral_restr	0.165
r_gen_planes_other	0.022
r_bond_refined_d	0.019
r_gen_planes_refined	0.011
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