Experiment: 4AVR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		25% PEG 3350, 0.2M NACL AND 0.1M BIS-TRIS PH 5.5

Crystal Properties
Matthews coefficient	Solvent content
2.2	44.5

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r	MIRRORS		M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03		Diamond	I03

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	1.08	50	92.1	0.06	38.7	4.1		65937		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	1.08	1.1	88.8		0.17	9.1	3.6

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	SAD	THROUGHOUT	NONE	1.08	37.87	65937	3501	91.98	0.15015	0.14873	0.17747	RANDOM	14.625

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]
0.1	-0.27	0.26	-0.09	-0.22	-0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	22.952
r_sphericity_free	22.173
r_dihedral_angle_4_deg	18.127
r_dihedral_angle_3_deg	11.986
r_rigid_bond_restr	10.058
r_sphericity_bonded	9.609
r_dihedral_angle_1_deg	6.36
r_angle_refined_deg	1.531
r_angle_other_deg	1.357
r_chiral_restr	0.098

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	22.952
r_sphericity_free	22.173
r_dihedral_angle_4_deg	18.127
r_dihedral_angle_3_deg	11.986
r_rigid_bond_restr	10.058
r_sphericity_bonded	9.609
r_dihedral_angle_1_deg	6.36
r_angle_refined_deg	1.531
r_angle_other_deg	1.357
r_chiral_restr	0.098
r_bond_refined_d	0.009
r_gen_planes_refined	0.007
r_gen_planes_other	0.005
r_bond_other_d	0.003
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other