4WN9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		297	PEG 3350, lithium citrate, sodium dithionite

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.19

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		2013-08-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.9537	SSRL	BL12-2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.9	39.75	96.7	16	3.9		137866

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		THROUGHOUT	1.9	39.75	131611	6918	88.59	0.18215	0.17943	0.23427	RANDOM	30.811

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]
-0.2	0.35	-0.38	2.88	0.48	-2.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.028
r_dihedral_angle_4_deg	18.768
r_dihedral_angle_3_deg	14.124
r_long_range_B_refined	6.797
r_long_range_B_other	6.69
r_dihedral_angle_1_deg	6.063
r_scangle_other	4.835
r_mcangle_it	4.426
r_mcangle_other	4.426
r_scbond_it	3.522

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.028
r_dihedral_angle_4_deg	18.768
r_dihedral_angle_3_deg	14.124
r_long_range_B_refined	6.797
r_long_range_B_other	6.69
r_dihedral_angle_1_deg	6.063
r_scangle_other	4.835
r_mcangle_it	4.426
r_mcangle_other	4.426
r_scbond_it	3.522
r_scbond_other	3.522
r_mcbond_it	3.299
r_mcbond_other	3.299
r_angle_refined_deg	1.346
r_angle_other_deg	0.647
r_chiral_restr	0.074
r_bond_refined_d	0.008
r_gen_planes_refined	0.005
r_bond_other_d
r_gen_planes_other
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