Experiment: 5DYS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4A4M

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	Ammonium Sulfate, Sodium acetate

Symmetry
Space Group	H 3 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	PSI PILATUS 6M		2012-10-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06DA	1	SLS	X06DA

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	2.3	49.4	99.7	0.094	20.11	18.9		55751

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	2.3				2.243

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	4A4M	2.3	49.4	52726	2776	99.77	0.21995	0.21936	0.231	RANDOM	66.093

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]
-2.7	-1.35		-2.7		8.75

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.918
r_dihedral_angle_4_deg	20.137
r_dihedral_angle_3_deg	16.059
r_long_range_B_other	9.399
r_long_range_B_refined	9.394
r_scangle_other	8.133
r_mcangle_it	6.646
r_mcangle_other	6.644
r_dihedral_angle_1_deg	6.167
r_scbond_it	5.55

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.918
r_dihedral_angle_4_deg	20.137
r_dihedral_angle_3_deg	16.059
r_long_range_B_other	9.399
r_long_range_B_refined	9.394
r_scangle_other	8.133
r_mcangle_it	6.646
r_mcangle_other	6.644
r_dihedral_angle_1_deg	6.167
r_scbond_it	5.55
r_scbond_other	5.474
r_mcbond_it	4.681
r_mcbond_other	4.657
r_angle_refined_deg	1.797
r_angle_other_deg	1.047
r_chiral_restr	0.094
r_bond_refined_d	0.014
r_gen_planes_refined	0.01
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