Experiment: 5XVI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3SBO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	20% PEG 3350, 0.1 M NaCl, 0.1 M Tris-Cl, pH 8.5, 0.01 M BaCl2

Crystal Properties
Matthews coefficient	Solvent content
2.66	53.72

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	IMAGE PLATE	MARRESEARCH		2013-08-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR	1.5418

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	2.8	40	92	0.06	0.99	11.2	2		69072

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.8	2.9	86		0.28	0.84	3.6	1.6

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	3SBO	2.8	35	65578	3451	91.78	0.22987	0.22571	0.31011	RANDOM	27.449

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]
-3.46	-1.4	0.94	-2.29	1.43	5.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.523
r_dihedral_angle_3_deg	17.868
r_dihedral_angle_4_deg	15.882
r_dihedral_angle_1_deg	6.879
r_long_range_B_refined	3.608
r_long_range_B_other	3.604
r_angle_other_deg	2.083
r_mcangle_it	1.981
r_mcangle_other	1.981
r_scangle_other	1.578

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.523
r_dihedral_angle_3_deg	17.868
r_dihedral_angle_4_deg	15.882
r_dihedral_angle_1_deg	6.879
r_long_range_B_refined	3.608
r_long_range_B_other	3.604
r_angle_other_deg	2.083
r_mcangle_it	1.981
r_mcangle_other	1.981
r_scangle_other	1.578
r_angle_refined_deg	1.429
r_mcbond_it	1.156
r_mcbond_other	1.156
r_scbond_it	0.891
r_scbond_other	0.891
r_chiral_restr	0.075
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_gen_planes_other	0.003
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded