Experiment: 4CRY

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.4		20% (W/V) POLYETHYLENE GLYCOL (PEG) 3350, 0.1 M BIS-TRIS PROPANE PH 7.4, 0.2 M POTASSIUM THIOCYANATE

Crystal Properties
Matthews coefficient	Solvent content
2.51	51

Symmetry
Space Group	I 4

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	PIXEL	DECTRIS PILATUS 6M		2013-11-06	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29		ESRF	ID29

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	1.61	59.1	97.4	0.06	11.8	4.1		37491		2

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	1.61	1.64	80.1		0.5	1.6	2.6

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 4AZD	1.61	43.19	35579	1910	97.34	0.12972	0.12863	0.15017	RANDOM	26.268

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]
-3.55			-3.55		7.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.324
r_dihedral_angle_4_deg	22.95
r_dihedral_angle_3_deg	15.058
r_dihedral_angle_1_deg	7.099
r_scbond_it	4.243
r_mcangle_it	3.978
r_mcbond_it	2.915
r_mcbond_other	2.848
r_angle_refined_deg	2.704
r_angle_other_deg	1.121

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.324
r_dihedral_angle_4_deg	22.95
r_dihedral_angle_3_deg	15.058
r_dihedral_angle_1_deg	7.099
r_scbond_it	4.243
r_mcangle_it	3.978
r_mcbond_it	2.915
r_mcbond_other	2.848
r_angle_refined_deg	2.704
r_angle_other_deg	1.121
r_chiral_restr	0.174
r_bond_refined_d	0.028
r_gen_planes_refined	0.014
r_bond_other_d	0.001
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded