5DNM | pdb_00005dnm

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	291	40 mM MnCl2, 30 mM KCl, 20 mM K-Cacodylate

Crystal Properties
Matthews coefficient	Solvent content
2.7	54.37

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	90	CCD	MARMOSAIC 225 mm CCD		2011-07-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06DA	1.5	SLS	X06DA

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	2.81	60.78	96.2	0.059	15.5	6.6		50790

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	2.81	2.96	78.2		0.501	2.3	4.3

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	3MNN	2.81	58.612	49694	1035	95.86	0.20892	0.20824	0.21	0.24052	0.24	RANDOM	94.519

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]
2.64			-4.8		2.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.649
r_dihedral_angle_4_deg	22.962
r_dihedral_angle_3_deg	18.121
r_long_range_B_refined	14.583
r_long_range_B_other	14.583
r_scangle_other	11.286
r_scbond_it	7.603
r_scbond_other	7.603
r_mcangle_it	7.44
r_mcangle_other	7.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.649
r_dihedral_angle_4_deg	22.962
r_dihedral_angle_3_deg	18.121
r_long_range_B_refined	14.583
r_long_range_B_other	14.583
r_scangle_other	11.286
r_scbond_it	7.603
r_scbond_other	7.603
r_mcangle_it	7.44
r_mcangle_other	7.44
r_dihedral_angle_1_deg	5.395
r_mcbond_it	5.103
r_mcbond_other	5.096
r_angle_refined_deg	1.499
r_angle_other_deg	1.266
r_chiral_restr	0.107
r_bond_refined_d	0.01
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded