Experiment: 3K37

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3K36	PDB ENTRY 3K36

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	281.15	0.2M NaNO3, 20% w/v PEG3350, 0.1M bis-tris propane, pH6.5, VAPOR DIFFUSION, SITTING DROP, temperature 281.15K

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.11

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	ADSC QUANTUM 210r	BEAMLINE OPTICS	2008-03-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX1	0.95364	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	40.76	87.6	0.128	10.1	4.6	47163	47163	-1	-1	12.108

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	2.11	90.9		0.335	3.8	4.1	7141

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 3K36	2	40.76	44772	44772	2388	87.65	0.17462	0.17124	0.23732	RANDOM	12.27

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]
-1.22			-1.22		2.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.677
r_dihedral_angle_3_deg	17.974
r_dihedral_angle_4_deg	16.49
r_dihedral_angle_1_deg	7.638
r_scangle_it	2.855
r_scbond_it	1.946
r_angle_refined_deg	1.625
r_mcangle_it	1.135
r_mcbond_it	0.629
r_chiral_restr	0.115

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.677
r_dihedral_angle_3_deg	17.974
r_dihedral_angle_4_deg	16.49
r_dihedral_angle_1_deg	7.638
r_scangle_it	2.855
r_scbond_it	1.946
r_angle_refined_deg	1.625
r_mcangle_it	1.135
r_mcbond_it	0.629
r_chiral_restr	0.115
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
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