Experiment: 4C9X

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3ZR0	PDB ENTRY 3ZR0

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		0.2M AMMONIUM SULFATE, 24%(W/V) PEG 4000, pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2	39.6

Symmetry
Space Group	P 2 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	PIXEL	DECTRIS PILATUS 6M		2012-05-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02		Diamond	I02

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	1.2	36.2	99.6	0.05	10.4	3.9		46209

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	1.2	1.22	99.8		0.57	2.2	4

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 3ZR0	1.2	44.71	43840	2337	99.43	0.14801	0.14629	0.18159	RANDOM	15.877

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]
0.29			0.11		-0.4

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	34.512
r_dihedral_angle_2_deg	31.209
r_dihedral_angle_4_deg	11.116
r_dihedral_angle_3_deg	10.861
r_sphericity_bonded	9.749
r_dihedral_angle_1_deg	6.282
r_long_range_B_refined	4.155
r_long_range_B_other	3.303
r_scangle_other	2.791
r_scbond_it	2.736

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	34.512
r_dihedral_angle_2_deg	31.209
r_dihedral_angle_4_deg	11.116
r_dihedral_angle_3_deg	10.861
r_sphericity_bonded	9.749
r_dihedral_angle_1_deg	6.282
r_long_range_B_refined	4.155
r_long_range_B_other	3.303
r_scangle_other	2.791
r_scbond_it	2.736
r_scbond_other	2.443
r_mcangle_other	1.79
r_mcangle_it	1.789
r_mcbond_it	1.69
r_mcbond_other	1.685
r_angle_refined_deg	1.32
r_rigid_bond_restr	1.164
r_angle_other_deg	0.742
r_chiral_restr	0.075
r_bond_refined_d	0.008
r_gen_planes_refined	0.006
r_bond_other_d	0.002
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_scangle_it