Experiment: 5DL5

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	32% PEG 400, 0.2 M ammonium phosphate, 0.1 M ammonium sulphate, 0.1 M sodium citrate pH 4.5

Crystal Properties
Matthews coefficient	Solvent content
2.97	58.63

Symmetry
Space Group	P 6

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		2013-12-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9795	Diamond	I03

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	2.05	116.11	99.2	0.055	19.1	6.5		35036

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	2.05	2.11	96		0.683	2.1	5.3

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	3SYS	2.05	116.11	33329	1705	99.21	0.19181	0.19035	0.2203	RANDOM	42.53

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		0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.619
r_dihedral_angle_3_deg	14.241
r_dihedral_angle_4_deg	14.043
r_dihedral_angle_1_deg	7.262
r_long_range_B_refined	6.533
r_long_range_B_other	6.533
r_scangle_other	4.894
r_scbond_it	3.336
r_scbond_other	3.291
r_mcangle_it	2.668

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.619
r_dihedral_angle_3_deg	14.241
r_dihedral_angle_4_deg	14.043
r_dihedral_angle_1_deg	7.262
r_long_range_B_refined	6.533
r_long_range_B_other	6.533
r_scangle_other	4.894
r_scbond_it	3.336
r_scbond_other	3.291
r_mcangle_it	2.668
r_mcangle_other	2.668
r_angle_refined_deg	2.267
r_mcbond_it	1.985
r_mcbond_other	1.982
r_angle_other_deg	1.109
r_chiral_restr	0.151
r_bond_refined_d	0.025
r_gen_planes_refined	0.012
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