Experiment: 5FII

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				25% PEG 3350, 0.20M NACL, 0.1M BIS-TRIS PH 5.5

Crystal Properties
Matthews coefficient	Solvent content
2.24	77

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				2014-05-23	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	1.8	34.81	91.1	0.06	12	1.7		28770		1

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	1.8	1.85	90.5		0.5	2.1	1.6

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	NONE	1.8	34.81	27405	1365	97.16	0.17921	0.17701	0.22178	RANDOM	27.57

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]
2.88	1.09	0.27	-1.37	-0.04	-1.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.419
r_dihedral_angle_4_deg	21.798
r_dihedral_angle_3_deg	13.301
r_dihedral_angle_1_deg	6.424
r_mcangle_it	2.66
r_scbond_it	2.357
r_mcbond_other	1.727
r_mcbond_it	1.726
r_angle_refined_deg	1.436
r_angle_other_deg	0.906

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.419
r_dihedral_angle_4_deg	21.798
r_dihedral_angle_3_deg	13.301
r_dihedral_angle_1_deg	6.424
r_mcangle_it	2.66
r_scbond_it	2.357
r_mcbond_other	1.727
r_mcbond_it	1.726
r_angle_refined_deg	1.436
r_angle_other_deg	0.906
r_chiral_restr	0.082
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_bond_other_d	0.002
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