Experiment: 5OF1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.8	293.15	34% PEG2000 MME, 0.2M lithium salicylate, 0.1M ammonium sulfate, 0.1M sodium acetate pH 4.8

Crystal Properties
Matthews coefficient	Solvent content
1.96	37.31

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	PIXEL	DECTRIS PILATUS 6M		2015-06-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1	0.9797	BESSY	14.1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	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	1.56	40.71	96.33	0.0777	0.996	13.33	4.1		47368			24.363

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.56	1.614	93.31		0.4156	0.921	2.73	4.2

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	SAD	THROUGHOUT	1.56	40.71	47368	1080	96.02	0.15273	0.15222	0.17523	RANDOM	24.363

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]
17.74	3.42	-1.01	-0.77	1.91	-16.97

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.746
r_dihedral_angle_3_deg	14.305
r_dihedral_angle_1_deg	6.128
r_long_range_B_refined	5.931
r_long_range_B_other	5.93
r_scangle_other	3.835
r_mcangle_it	3.299
r_mcangle_other	3.299
r_scbond_it	2.546
r_scbond_other	2.546

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.746
r_dihedral_angle_3_deg	14.305
r_dihedral_angle_1_deg	6.128
r_long_range_B_refined	5.931
r_long_range_B_other	5.93
r_scangle_other	3.835
r_mcangle_it	3.299
r_mcangle_other	3.299
r_scbond_it	2.546
r_scbond_other	2.546
r_mcbond_it	2.15
r_mcbond_other	2.141
r_angle_refined_deg	1.842
r_angle_other_deg	1.015
r_chiral_restr	0.115
r_bond_refined_d	0.016
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.002
r_dihedral_angle_4_deg
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