3CG4 | pdb_00003cg4

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	100mM Bis-Tris pH 6.5, 25% PEG 3350, 200mM Sodium chloride, 10% Glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.24

Symmetry
Space Group	P 65

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	77	CCD	MAR CCD 165 mm		2007-03-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 31-ID	0.9793	APS	31-ID

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	1.61	20.63	99.2	0.104	11.6	17.4		17659		-5	20.433

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	1.61	1.69	96.3		0.95	3	15.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	1.61	20	16936	555	99.19	0.20213	0.20136	0.2	0.22596	0.22	RANDOM	23.159

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]
0.67	0.34		0.67		-1.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.263
r_dihedral_angle_3_deg	13.347
r_dihedral_angle_4_deg	11.065
r_scangle_it	7.057
r_scbond_it	5.49
r_dihedral_angle_1_deg	5.199
r_mcangle_it	4.095
r_mcbond_it	3.311
r_angle_refined_deg	1.312
r_nbtor_refined	0.304

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	969
Nucleic Acid Atoms
Solvent Atoms	106
Heterogen Atoms	13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.263
r_dihedral_angle_3_deg	13.347
r_dihedral_angle_4_deg	11.065
r_scangle_it	7.057
r_scbond_it	5.49
r_dihedral_angle_1_deg	5.199
r_mcangle_it	4.095
r_mcbond_it	3.311
r_angle_refined_deg	1.312
r_nbtor_refined	0.304
r_symmetry_hbond_refined	0.192
r_nbd_refined	0.171
r_xyhbond_nbd_refined	0.168
r_symmetry_vdw_refined	0.117
r_chiral_restr	0.095
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
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

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