Experiment: 5DL6

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	22% PEG 400 0.2 M calcium chloride 0.1 M Tris pH 8.0

Crystal Properties
Matthews coefficient	Solvent content
3.64	66.22

Symmetry
Space Group	P 6 2 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-F		2014-04-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04	0.979490	Diamond	I04

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	2.9	55.32	98.4	0.138	10.6	7.7		15640

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	2.9	3.08	99.8		0.816	2.1	7.9

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	2.9	55.32	14888	746	97.41	0.23951	0.23703	0.28424	RANDOM	61.913

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]
1.17	0.58		1.17		-3.79

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.265
r_dihedral_angle_3_deg	19.349
r_dihedral_angle_4_deg	16.08
r_dihedral_angle_1_deg	9.573
r_long_range_B_refined	5.297
r_long_range_B_other	5.297
r_scangle_other	3.481
r_mcangle_it	3.275
r_mcangle_other	3.275
r_angle_refined_deg	2.177

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.265
r_dihedral_angle_3_deg	19.349
r_dihedral_angle_4_deg	16.08
r_dihedral_angle_1_deg	9.573
r_long_range_B_refined	5.297
r_long_range_B_other	5.297
r_scangle_other	3.481
r_mcangle_it	3.275
r_mcangle_other	3.275
r_angle_refined_deg	2.177
r_scbond_it	2.145
r_scbond_other	2.145
r_mcbond_it	2.032
r_mcbond_other	2.032
r_angle_other_deg	1.145
r_chiral_restr	0.122
r_bond_refined_d	0.02
r_gen_planes_refined	0.008
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