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X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2XHK

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		294.15	NTCA-DNA complex was in 50 mM sodium citrate pH 6.5, 0.5 M NaCl, 5 mM magnesium cloride, 50 mM arginine hydrocloride, 50 mM Na L-glutamate and 10mM 2-oxoglutarate. CRYSTALLIZATION SOLUTION: 0,1M Bis-Tris, pH 6,5, 28% PEG monomethyl ether 2K. Cryo protectant: 38% PEG monomethyl ether

Crystal Properties
Matthews coefficient	Solvent content
2.83	56.54

Symmetry
Space Group	C 1 2 1

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		2010-09-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM16	0.9797	ESRF	BM16

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	3	24.2	98.5	0.085	7.9	2.7		15466

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	3	3.16			0.429

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	MOLECULAR REPLACEMENT	THROUGHOUT	3	24.17	14688	767	97.54	0.21585	0.2138	0.2254	0.2525	0.2558	RANDOM	67.789

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]
-3.64		0.91	-4.99		7.99

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	19.667
r_long_range_B_refined	10.241
r_long_range_B_other	10.241
r_dihedral_angle_2_deg	7.704
r_dihedral_angle_1_deg	6.588
r_scangle_other	4.911
r_mcangle_other	4.389
r_mcangle_it	4.388
r_scbond_it	3.026
r_scbond_other	3.025

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	19.667
r_long_range_B_refined	10.241
r_long_range_B_other	10.241
r_dihedral_angle_2_deg	7.704
r_dihedral_angle_1_deg	6.588
r_scangle_other	4.911
r_mcangle_other	4.389
r_mcangle_it	4.388
r_scbond_it	3.026
r_scbond_other	3.025
r_mcbond_it	2.67
r_mcbond_other	2.67
r_angle_refined_deg	1.668
r_angle_other_deg	0.425
r_chiral_restr	0.098
r_bond_refined_d	0.006
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_dihedral_angle_4_deg
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