Experiment: 3RF4

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2OS5	PDB ENTRY 2OS5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		0.1 M IMIDAZOLE, 0.16-0.24 M ZINC ACETATE, 15-25% PEG3000, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 291K

Crystal Properties
Matthews coefficient	Solvent content
3.27	62.36

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 QUANTUM 315r	VERTICAL FOCUSING MIRROR	2009-02-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A		NSLS	X29A

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	1.8	37.54		0.088	5.2	8.8	46509	44447	1	1	20.6

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.9			0.266	2.7	9.1

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 2OS5	1.8	37.54	42127	2248	94.2	0.171	0.169	0.205	RANDOM	22.47

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]
0.98	0.49		0.98		-1.48

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.001
r_dihedral_angle_4_deg	14.135
r_dihedral_angle_3_deg	10.707
r_dihedral_angle_1_deg	6.166
r_scangle_it	5.793
r_scbond_it	3.997
r_angle_refined_deg	2.34
r_mcangle_it	2.269
r_mcbond_it	1.542
r_chiral_restr	0.224

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.001
r_dihedral_angle_4_deg	14.135
r_dihedral_angle_3_deg	10.707
r_dihedral_angle_1_deg	6.166
r_scangle_it	5.793
r_scbond_it	3.997
r_angle_refined_deg	2.34
r_mcangle_it	2.269
r_mcbond_it	1.542
r_chiral_restr	0.224
r_bond_refined_d	0.05
r_gen_planes_refined	0.014
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded