Experiment: 3K36

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	7NN9	PDB ENTRY 7NN9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	281.15	0.2M Na2SO4, 20% w/v PEG3350, 0.1M bis-Tris propane, pH6.5, VAPOR DIFFUSION, SITTING DROP, temperature 281.15K

Crystal Properties
Matthews coefficient	Solvent content
2.16	43.05

Symmetry
Space Group	I 4

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MAR CCD 165 mm	BEAMLINE OPTICS	2007-11-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX1	0.95361	Australian Synchrotron	MX1

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	2.2		91.5	0.122	11.6	4.5	34306	34306	-1	-1	20.979

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)
	2.2	2.32	77.6		0.438	2.7	2.9	12265

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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 7NN9	2.2	98.53	32580	32580	1726	91.32	0.18511	0.1823	0.23929	RANDOM	17.369

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]
-1.54			-1.54		3.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.073
r_dihedral_angle_3_deg	18.274
r_dihedral_angle_4_deg	17.163
r_dihedral_angle_1_deg	7.942
r_scangle_it	2.581
r_scbond_it	1.707
r_angle_refined_deg	1.56
r_mcangle_it	1.053
r_angle_other_deg	0.921
r_mcbond_it	0.584

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.073
r_dihedral_angle_3_deg	18.274
r_dihedral_angle_4_deg	17.163
r_dihedral_angle_1_deg	7.942
r_scangle_it	2.581
r_scbond_it	1.707
r_angle_refined_deg	1.56
r_mcangle_it	1.053
r_angle_other_deg	0.921
r_mcbond_it	0.584
r_mcbond_other	0.137
r_chiral_restr	0.091
r_bond_refined_d	0.014
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded