Experiment: 4U91

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2FU3

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.5	277	0.2 M calcium acetate, 0.1M sodium acetate pH 4.5, 20-30% 2-methyl 2,4-pentanediol

Crystal Properties
Matthews coefficient	Solvent content
2.54	51.56

Symmetry
Space Group	I 2 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	PIXEL	DECTRIS PILATUS 6M		2014-06-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1	0.9184	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	2	56.2	100	0.09	10	5.9		33407

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	2	2.05	100		0.576	2.5	5.3

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	2FU3	2	20	31672	1688	99.81	0.17145	0.16851	0.22563	RANDOM	48.437

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]
0.5			-0.29		-0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.715
r_dihedral_angle_4_deg	19.899
r_dihedral_angle_3_deg	16.435
r_long_range_B_refined	9.47
r_long_range_B_other	9.47
r_dihedral_angle_1_deg	6.778
r_scangle_other	6.04
r_mcangle_it	5.089
r_mcangle_other	5.088
r_scbond_it	4.007

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.715
r_dihedral_angle_4_deg	19.899
r_dihedral_angle_3_deg	16.435
r_long_range_B_refined	9.47
r_long_range_B_other	9.47
r_dihedral_angle_1_deg	6.778
r_scangle_other	6.04
r_mcangle_it	5.089
r_mcangle_other	5.088
r_scbond_it	4.007
r_scbond_other	4.007
r_mcbond_other	3.429
r_mcbond_it	3.428
r_angle_refined_deg	1.706
r_angle_other_deg	0.856
r_chiral_restr	0.098
r_bond_refined_d	0.016
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.001
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