4OAE

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4KUA	PDB ENTRY 4KUA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	289	2M ammonium sulfate, 0.1M Bis-Tris pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.2

Symmetry
Space Group	P 21 21 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	ADSC QUANTUM 315r	mirrors	2012-11-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.91837	APS	19-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	1.25	50	99.9	0.053	0.053	43.7	7.3	48658	48658		-3	13.6

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.25	1.27	100		0.747	0.747	2.4	6.3	2440

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 4KUA	1.25	45.96	46151	46151	2456	99.92	0.1221	0.1221	0.12037	0.15476	RANDOM	19.185

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]
-0.42			-0.85		1.26

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	42.413
r_dihedral_angle_2_deg	34.3
r_dihedral_angle_4_deg	17.615
r_sphericity_bonded	17.322
r_dihedral_angle_3_deg	11.088
r_rigid_bond_restr	8.645
r_dihedral_angle_1_deg	5.667
r_long_range_B_other	5.334
r_long_range_B_refined	5.331
r_scangle_other	4.818

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	42.413
r_dihedral_angle_2_deg	34.3
r_dihedral_angle_4_deg	17.615
r_sphericity_bonded	17.322
r_dihedral_angle_3_deg	11.088
r_rigid_bond_restr	8.645
r_dihedral_angle_1_deg	5.667
r_long_range_B_other	5.334
r_long_range_B_refined	5.331
r_scangle_other	4.818
r_scbond_other	4.599
r_scbond_it	4.596
r_angle_other_deg	3.504
r_mcangle_other	1.978
r_mcangle_it	1.97
r_angle_refined_deg	1.92
r_mcbond_it	1.773
r_mcbond_other	1.661
r_chiral_restr	0.108
r_bond_refined_d	0.018
r_gen_planes_other	0.015
r_gen_planes_refined	0.01
r_bond_other_d
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1239
Nucleic Acid Atoms
Solvent Atoms	242
Heterogen Atoms	102