Experiment: 5O5D

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Precipitant 5 mM NiCl2, 0.1 M HEPES pH 7.0 20% w/v PEG 3350 Protein sample: 20 mM Bis-Tris buffer, pH 7.0 Mixed 1:1

Crystal Properties
Matthews coefficient	Solvent content
2.31	46.86

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	CCD	MAR CCD 130 mm		2013-10-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I911-3	0.9	MAX II	I911-3

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	1.72	34.74	99.9	0.132	9.2	5.2		87266

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	1.72	1.82	99.6		0.44		4.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.72	34.74	82833	4367	99.88	0.14912	0.14783	0.17309	RANDOM	11.212

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]
-0.06			0.03		0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.51
r_dihedral_angle_4_deg	17.76
r_dihedral_angle_3_deg	11.344
r_dihedral_angle_1_deg	6.338
r_long_range_B_refined	4.008
r_long_range_B_other	4.008
r_angle_refined_deg	1.356
r_mcangle_other	1.153
r_mcangle_it	1.152
r_scangle_other	1.082

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.51
r_dihedral_angle_4_deg	17.76
r_dihedral_angle_3_deg	11.344
r_dihedral_angle_1_deg	6.338
r_long_range_B_refined	4.008
r_long_range_B_other	4.008
r_angle_refined_deg	1.356
r_mcangle_other	1.153
r_mcangle_it	1.152
r_scangle_other	1.082
r_angle_other_deg	0.924
r_scbond_it	0.663
r_scbond_other	0.661
r_mcbond_it	0.643
r_mcbond_other	0.639
r_chiral_restr	0.08
r_bond_refined_d	0.007
r_gen_planes_refined	0.005
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