5FBF

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		our previous model of S1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	3.8	291	0.1 M Citric acid pH 3.8, 25% w/v Polyethylene glycol 3,350

Crystal Properties
Matthews coefficient	Solvent content
1.81	32.3

Symmetry
Space Group	P 21 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		2014-04-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1	0.91842	BESSY	14.1

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	1.04	44.25	94.5	0.089	10.7	6		96234			4.8

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	1.04	1.06	54.5		0.307	2.7	2.3

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	our previous model of S1	1.04	44.25	96142	4712	94.46	0.11315	0.11106	0.13509	Random selection	8.324

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]
-0.54			0.32		0.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.967
r_sphericity_free	21.937
r_dihedral_angle_4_deg	11.661
r_dihedral_angle_3_deg	11.187
r_rigid_bond_restr	8.247
r_dihedral_angle_1_deg	5.948
r_sphericity_bonded	5.778
r_long_range_B_refined	2.764
r_angle_other_deg	2.067
r_long_range_B_other	1.992

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.967
r_sphericity_free	21.937
r_dihedral_angle_4_deg	11.661
r_dihedral_angle_3_deg	11.187
r_rigid_bond_restr	8.247
r_dihedral_angle_1_deg	5.948
r_sphericity_bonded	5.778
r_long_range_B_refined	2.764
r_angle_other_deg	2.067
r_long_range_B_other	1.992
r_angle_refined_deg	1.695
r_scangle_other	1.238
r_scbond_other	0.933
r_scbond_it	0.932
r_mcangle_it	0.831
r_mcangle_other	0.83
r_mcbond_it	0.612
r_mcbond_other	0.602
r_chiral_restr	0.107
r_bond_refined_d	0.013
r_gen_planes_refined	0.01
r_gen_planes_other	0.009
r_bond_other_d	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