Experiment: 5A7R

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4A0D	PDB ENTRY 4A0D

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		20% PEG3350, 0.2 M AMMONIUM SULFATE, 0.1 M PCTP PH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.54	51

Symmetry
Space Group	P 21 21 21

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	TORROIDAL MIRROR	2014-08-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1		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	1.95	55.22	99.9	0.1	21.4	13.2		44881

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	1.95	2	99.8		0.58	4.9	12.1

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	PDB ENTRY 4A0D	1.95	66.19	41801	2131	99.88	0.13928	0.1373	0.1789	RANDOM	22.196

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]
-1.49			-0.27		1.76

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.762
r_dihedral_angle_4_deg	17.86
r_dihedral_angle_3_deg	13.914
r_dihedral_angle_1_deg	6.674
r_scangle_it	5.029
r_scbond_it	3.355
r_mcangle_it	2.944
r_mcbond_it	2.001
r_mcbond_other	1.991
r_angle_refined_deg	1.547

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.762
r_dihedral_angle_4_deg	17.86
r_dihedral_angle_3_deg	13.914
r_dihedral_angle_1_deg	6.674
r_scangle_it	5.029
r_scbond_it	3.355
r_mcangle_it	2.944
r_mcbond_it	2.001
r_mcbond_other	1.991
r_angle_refined_deg	1.547
r_angle_other_deg	1.053
r_chiral_restr	0.106
r_bond_refined_d	0.019
r_gen_planes_refined	0.011
r_gen_planes_other	0.002
r_bond_other_d	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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded