Experiment: 6FBN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5A1I

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	298	30% PEG600 0.1M HEPES pH7.0

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.64

Symmetry
Space Group	P 2 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M-F		2016-07-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.9282	Diamond	I04-1

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	2.7	103.93	99.7	0.143	0.173	0.096	0.994	10.6	5.6		20580			44.9

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	2.7	2.83	100		0.776	0.937	0.942	0.698	2.1	5.9

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	5A1I	2.7	103.93	19576	966	99.5	0.1794	0.17887	0.19022	RANDOM	45.82

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]
4.51			-2.76		-1.75

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.953
r_dihedral_angle_4_deg	19.615
r_dihedral_angle_3_deg	16.365
r_dihedral_angle_1_deg	6.58
r_long_range_B_refined	6.538
r_long_range_B_other	6.538
r_scangle_other	3.563
r_mcangle_it	3.356
r_mcangle_other	3.355
r_scbond_it	2.188

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.953
r_dihedral_angle_4_deg	19.615
r_dihedral_angle_3_deg	16.365
r_dihedral_angle_1_deg	6.58
r_long_range_B_refined	6.538
r_long_range_B_other	6.538
r_scangle_other	3.563
r_mcangle_it	3.356
r_mcangle_other	3.355
r_scbond_it	2.188
r_scbond_other	2.185
r_mcbond_it	2.069
r_mcbond_other	2.069
r_angle_refined_deg	1.548
r_angle_other_deg	1.073
r_chiral_restr	0.086
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.002
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