5DFX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	285	0.02 M Tris pH 7.0, 0.1 M sodium chloride, 7.7 % (w/v) PEG 4000

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.34

Symmetry
Space Group	P 41 21 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		2014-05-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	0.97916	ESRF	ID29

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	1.8	19.96	99.7	0.056	19.19	6.63		22947

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	1.8	1.91	99		0.301	5.42	6.52

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	1.8	19.96	21860	1039	99.48	0.16585	0.16431	0.19902	RANDOM	27.946

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.319
r_dihedral_angle_4_deg	20.042
r_dihedral_angle_3_deg	12.336
r_long_range_B_refined	7.58
r_long_range_B_other	7.578
r_dihedral_angle_1_deg	6.711
r_scangle_other	5.776
r_mcangle_other	4.17
r_mcangle_it	4.163
r_scbond_it	3.907

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.319
r_dihedral_angle_4_deg	20.042
r_dihedral_angle_3_deg	12.336
r_long_range_B_refined	7.58
r_long_range_B_other	7.578
r_dihedral_angle_1_deg	6.711
r_scangle_other	5.776
r_mcangle_other	4.17
r_mcangle_it	4.163
r_scbond_it	3.907
r_scbond_other	3.905
r_mcbond_it	3.05
r_mcbond_other	3.037
r_angle_refined_deg	2.428
r_angle_other_deg	1.032
r_chiral_restr	0.144
r_bond_refined_d	0.022
r_gen_planes_other	0.017
r_gen_planes_refined	0.014
r_bond_other_d	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