Experiment: 5BRU

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3ZP9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.9	298	2.6 M ammonium sulfate, 50 mM Tris-HCl

Crystal Properties
Matthews coefficient	Solvent content
2.11	41.73

Symmetry
Space Group	P 1 21 1

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		2015-02-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.30510	SLS	X06SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.6	70.11	90.3	0.096	0.048	0.996	11.6	4.7		29218

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.6	1.63	55.4		0.719	0.401	0.482	2.1	3.8	877

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	3ZP9	1.6	70.11	27665	1542	89.79	0.14008	0.13717	0.19358	RANDOM	18.147

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]
0.02		0.57	-0.57		0.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.022
r_dihedral_angle_4_deg	24.221
r_sphericity_free	18.156
r_dihedral_angle_3_deg	13.03
r_dihedral_angle_1_deg	7.109
r_sphericity_bonded	6.809
r_long_range_B_refined	3.748
r_long_range_B_other	3.089
r_rigid_bond_restr	3.012
r_scbond_it	2.988

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.022
r_dihedral_angle_4_deg	24.221
r_sphericity_free	18.156
r_dihedral_angle_3_deg	13.03
r_dihedral_angle_1_deg	7.109
r_sphericity_bonded	6.809
r_long_range_B_refined	3.748
r_long_range_B_other	3.089
r_rigid_bond_restr	3.012
r_scbond_it	2.988
r_scangle_other	2.796
r_scbond_other	2.562
r_mcangle_it	2.233
r_mcangle_other	2.232
r_mcbond_it	2.092
r_mcbond_other	2.035
r_angle_refined_deg	1.838
r_angle_other_deg	1.004
r_chiral_restr	0.115
r_bond_refined_d	0.017
r_gen_planes_refined	0.01
r_bond_other_d	0.003
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