3MYT | pdb_00003myt

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8CHO	PDB ENTRY 8CHO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	sitting drop	7.2	298	1.2 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2mM DTT, 1.8mM equilenin, pH 7.2, sitting drop, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.8	56.03

Symmetry
Space Group	P 61 2 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	MARMOSAIC 325 mm CCD		2010-03-25		SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MARMOSAIC 325 mm CCD		2010-01-05		SINGLE WAVELENGTH

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
1,2	1.961	29.348	98.6	0.142	14	11.7	45766	45766

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rrim I (All)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2	1.961	2.07	91.1		0.802	0.802	0.87	0.31	1	6.8	5946

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	PDB ENTRY 8CHO	1.961	29.34	41851	2219	95.17	0.2262	0.22336	0.22	0.28184	0.28	RANDOM	24.452

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]
0.9	0.45		0.9		-1.35

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.005
r_dihedral_angle_4_deg	19.239
r_dihedral_angle_3_deg	15.295
r_dihedral_angle_1_deg	6.695
r_scangle_it	4.725
r_scbond_it	3.17
r_mcangle_it	2.06
r_angle_refined_deg	2.049
r_mcbond_it	1.231
r_chiral_restr	0.135

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.005
r_dihedral_angle_4_deg	19.239
r_dihedral_angle_3_deg	15.295
r_dihedral_angle_1_deg	6.695
r_scangle_it	4.725
r_scbond_it	3.17
r_mcangle_it	2.06
r_angle_refined_deg	2.049
r_mcbond_it	1.231
r_chiral_restr	0.135
r_bond_refined_d	0.023
r_gen_planes_refined	0.01
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3776
Nucleic Acid Atoms
Solvent Atoms	324
Heterogen Atoms	159