Experiment: 5IX0

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	PEG 400, potassium phosphate

Crystal Properties
Matthews coefficient	Solvent content
2.51	51.07

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	Dynamically bendable mirror	2013-11-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X06SA	1.000	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	1.72	79.85	100	0.08	2.81	8.2		133389

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	1.72	1.76	100		0.934		8.4

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	1.72	48.736	132391	998	99.98	0.17993	0.17978	0.2004	RANDOM	27.193

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]
-0.53			1.51		-0.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.805
r_dihedral_angle_4_deg	17.925
r_dihedral_angle_3_deg	11.221
r_long_range_B_refined	6.641
r_long_range_B_other	6.377
r_dihedral_angle_1_deg	6.316
r_scangle_other	1.95
r_angle_refined_deg	1.395
r_scbond_it	1.225
r_scbond_other	1.224

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.805
r_dihedral_angle_4_deg	17.925
r_dihedral_angle_3_deg	11.221
r_long_range_B_refined	6.641
r_long_range_B_other	6.377
r_dihedral_angle_1_deg	6.316
r_scangle_other	1.95
r_angle_refined_deg	1.395
r_scbond_it	1.225
r_scbond_other	1.224
r_angle_other_deg	1.182
r_mcangle_it	1.109
r_mcangle_other	1.109
r_mcbond_it	0.664
r_mcbond_other	0.661
r_chiral_restr	0.079
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
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