Experiment: 5JSI

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	LIPIDIC CUBIC PHASE		293	in meso lipidic cubic phase crystallization

Crystal Properties
Matthews coefficient	Solvent content
2.46	50.02

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	PIXEL	DECTRIS PILATUS 6M-F		2015-11-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	1.85	ESRF	ID23-1

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	60	81.9	0.051	0.997	8.64	1.88		49905

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	2.1	68.6		0.501	1.43	1.83

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	SAD	THROUGHOUT	2	50.8	25086	1311	87.4	0.17938	0.17724	0.21999	RANDOM	36.3

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]
	0.01			-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.28
r_dihedral_angle_4_deg	22.765
r_dihedral_angle_3_deg	15.133
r_long_range_B_refined	7.465
r_long_range_B_other	7.464
r_scangle_other	5.474
r_dihedral_angle_1_deg	4.888
r_mcangle_it	4.362
r_mcangle_other	4.362
r_scbond_it	3.685

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.28
r_dihedral_angle_4_deg	22.765
r_dihedral_angle_3_deg	15.133
r_long_range_B_refined	7.465
r_long_range_B_other	7.464
r_scangle_other	5.474
r_dihedral_angle_1_deg	4.888
r_mcangle_it	4.362
r_mcangle_other	4.362
r_scbond_it	3.685
r_scbond_other	3.684
r_mcbond_it	3.116
r_mcbond_other	3.115
r_angle_refined_deg	1.751
r_angle_other_deg	1.049
r_chiral_restr	0.104
r_bond_refined_d	0.017
r_gen_planes_refined	0.009
r_bond_other_d	0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded