9CBQ | pdb_00009cbq

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8SSC	Folate and CapCob domains used as search models

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293.15	1.26 M Ammonium Sulfate, 0.1M CHES-Na (pH 9.5), and 0.2 M NaCl

Crystal Properties
Matthews coefficient	Solvent content
3.17	61

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 300 mm CCD	K-B pair of biomorph mirrors for vertical and horizontal focusing	2016-08-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	1.0332	APS	23-ID-B

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	2.87	52.773	99.8	0.121	0.126	0.034	0.999	11.7	13.4		17680

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.87	3.03		98.7	2.272	2.356	0.62	0.893		14.2

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.87	52.77	16703	903	99.8	0.21307	0.20993	0.2065	0.27259	0.2619	RANDOM	128.499

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]
0.55	0.27		0.55		-1.78

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_other	25.489
r_long_range_B_refined	25.488
r_scangle_other	21.711
r_mcangle_other	18.266
r_mcangle_it	18.265
r_dihedral_angle_3_deg	15.682
r_scbond_it	15.128
r_scbond_other	15.047
r_mcbond_it	13.456
r_mcbond_other	13.448

RMS Deviations
Key	Refinement Restraint Deviation
r_long_range_B_other	25.489
r_long_range_B_refined	25.488
r_scangle_other	21.711
r_mcangle_other	18.266
r_mcangle_it	18.265
r_dihedral_angle_3_deg	15.682
r_scbond_it	15.128
r_scbond_other	15.047
r_mcbond_it	13.456
r_mcbond_other	13.448
r_dihedral_angle_2_deg	12.354
r_dihedral_angle_1_deg	6.752
r_angle_refined_deg	2.483
r_angle_other_deg	0.781
r_chiral_restr	0.103
r_bond_refined_d	0.017
r_gen_planes_refined	0.008
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3869
Nucleic Acid Atoms
Solvent Atoms	29
Heterogen Atoms	122

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