Experiment: 5FBB

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, HANGING DROP	6.5	291	0.05 M Calcium chloride, 0.1 M BIS-TRIS pH 6.5, 30% v/v Polyethylene glycol monomethyl ether 550

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.2

Symmetry
Space Group	P 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	MARMOSAIC 225 mm CCD		2013-12-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2	0.91841	BESSY	14.2

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	1.75	35.51	95.8	0.102	8.1	2.2		43898			9.9

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	1.75	1.78	94.7		0.594	2.6	2.2

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	1.75	35.51	43897	2252	95.85	0.14601	0.14476	0.18815	Random selection	16.102

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]
-0.23	0.45	-0.06	1.32	0.1	-1.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.576
r_dihedral_angle_4_deg	14.587
r_dihedral_angle_3_deg	13.085
r_dihedral_angle_1_deg	5.751
r_long_range_B_refined	4.95
r_long_range_B_other	4.608
r_scangle_other	2.961
r_scbond_it	1.937
r_scbond_other	1.937
r_mcangle_other	1.917

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.576
r_dihedral_angle_4_deg	14.587
r_dihedral_angle_3_deg	13.085
r_dihedral_angle_1_deg	5.751
r_long_range_B_refined	4.95
r_long_range_B_other	4.608
r_scangle_other	2.961
r_scbond_it	1.937
r_scbond_other	1.937
r_mcangle_other	1.917
r_mcangle_it	1.914
r_angle_refined_deg	1.728
r_angle_other_deg	1.482
r_mcbond_it	1.291
r_mcbond_other	1.282
r_chiral_restr	0.115
r_bond_refined_d	0.017
r_gen_planes_refined	0.01
r_bond_other_d	0.008
r_gen_planes_other	0.005
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