3NN6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3K7M	PDB 3K7M

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20mM Sodium phosphate; 4M sodium formiate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.91	68.51

Symmetry
Space Group	P 4 3 2

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	mirror	2009-09-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6	1.05	MPG/DESY, HAMBURG	BW6

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	2.19	20	99.8	0.085	21.5	5.5	39391	39330		2	34.8

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	2.19	2.23	100		0.645	3	5.5	1909

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 3K7M	2.19	14.4	38110	37196	1962	99.7	0.17046	0.16827	0.21249	RANDOM	30.743

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.127
r_dihedral_angle_4_deg	20.117
r_dihedral_angle_3_deg	15.436
r_dihedral_angle_1_deg	6.732
r_scangle_it	5.777
r_scbond_it	4.007
r_angle_refined_deg	2.34
r_mcangle_it	2.333
r_mcbond_it	1.562
r_symmetry_vdw_refined	0.438

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.127
r_dihedral_angle_4_deg	20.117
r_dihedral_angle_3_deg	15.436
r_dihedral_angle_1_deg	6.732
r_scangle_it	5.777
r_scbond_it	4.007
r_angle_refined_deg	2.34
r_mcangle_it	2.333
r_mcbond_it	1.562
r_symmetry_vdw_refined	0.438
r_symmetry_hbond_refined	0.364
r_nbtor_refined	0.32
r_nbd_refined	0.241
r_xyhbond_nbd_refined	0.191
r_chiral_restr	0.19
r_bond_refined_d	0.03
r_gen_planes_refined	0.011
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
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