Experiment: 5IWG

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	PEG 400, potassium phosphate

Crystal Properties
Matthews coefficient	Solvent content
2.54	51.52

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 PILATUS3 6M	KB mirror pair	2013-11-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.0000	SLS	X06SA

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	1.66	80.15	95.2	0.063	9.42	2.5		141832

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	1.66	1.91	97.3		0.33	2.91	2.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.66	48.35	138529	3303	95.23	0.18556	0.18502	0.20778	RANDOM	23.947

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]
-0.34			0.75		-0.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.786
r_dihedral_angle_4_deg	18.303
r_dihedral_angle_3_deg	10.779
r_dihedral_angle_1_deg	6.215
r_long_range_B_refined	5.758
r_long_range_B_other	5.539
r_scangle_other	1.697
r_angle_refined_deg	1.409
r_angle_other_deg	1.196
r_scbond_it	1.077

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.786
r_dihedral_angle_4_deg	18.303
r_dihedral_angle_3_deg	10.779
r_dihedral_angle_1_deg	6.215
r_long_range_B_refined	5.758
r_long_range_B_other	5.539
r_scangle_other	1.697
r_angle_refined_deg	1.409
r_angle_other_deg	1.196
r_scbond_it	1.077
r_scbond_other	1.075
r_mcangle_other	0.966
r_mcangle_it	0.965
r_mcbond_it	0.58
r_mcbond_other	0.579
r_chiral_restr	0.082
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_bond_other_d	0.003
r_gen_planes_other	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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded