Experiment: 5DL8

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	20% PEG 4000 0.1 M potassium chloride 0.02 M Tris pH 7.0

Crystal Properties
Matthews coefficient	Solvent content
4.18	70.56

Symmetry
Space Group	P 21 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 2M		2014-07-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.920000	Diamond	I04-1

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	2.2	67.62	99.8	0.126	11.6	7.4		80260

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	2.24	99.7		0.789	2.2	6.4

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	2.2	50.01	78143	2055	99.66	0.2077	0.20665	0.24782	RANDOM	34.98

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]
1.93			-0.52		-1.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.593
r_dihedral_angle_4_deg	19.354
r_dihedral_angle_3_deg	15.198
r_dihedral_angle_1_deg	7.993
r_long_range_B_refined	5.311
r_long_range_B_other	5.311
r_scangle_other	3.108
r_angle_refined_deg	2.419
r_mcangle_it	2.124
r_mcangle_other	2.124

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.593
r_dihedral_angle_4_deg	19.354
r_dihedral_angle_3_deg	15.198
r_dihedral_angle_1_deg	7.993
r_long_range_B_refined	5.311
r_long_range_B_other	5.311
r_scangle_other	3.108
r_angle_refined_deg	2.419
r_mcangle_it	2.124
r_mcangle_other	2.124
r_scbond_it	2.025
r_scbond_other	2.025
r_mcbond_it	1.406
r_mcbond_other	1.406
r_angle_other_deg	1.155
r_chiral_restr	0.154
r_bond_refined_d	0.029
r_gen_planes_refined	0.012
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