Experiment: 3ZOO

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		26-31% (W/V) PEG 1000, 40 MM KH2PO4 PH 7.0

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.7

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M	MIRRORS	2012-07-12	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	1.35	30.6	94.8	0.07	8.7	3.6		86068		-10

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	1.35	1.42	86.5		0.42	2.3	3.3

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 3NWV	1.35	30.59	81707	4338	94.73	0.14035	0.13821	0.17935	RANDOM	17.703

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]
0.51	1.24	-1.43	-0.13	-0.16	0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.569
r_sphericity_free	32.699
r_dihedral_angle_4_deg	18.404
r_sphericity_bonded	15.951
r_dihedral_angle_3_deg	12.429
r_dihedral_angle_1_deg	7.177
r_rigid_bond_restr	4.001
r_angle_refined_deg	1.99
r_angle_other_deg	1.279
r_chiral_restr	0.125

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.569
r_sphericity_free	32.699
r_dihedral_angle_4_deg	18.404
r_sphericity_bonded	15.951
r_dihedral_angle_3_deg	12.429
r_dihedral_angle_1_deg	7.177
r_rigid_bond_restr	4.001
r_angle_refined_deg	1.99
r_angle_other_deg	1.279
r_chiral_restr	0.125
r_gen_planes_other	0.02
r_bond_refined_d	0.017
r_gen_planes_refined	0.015
r_bond_other_d	0.002
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