4R3N

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	15-22% PEG 3350, 0.1 M sodium acetate, 0.1 M MES (pH 6.5), 3% Ethylene glycol, 10 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.75

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD	double crystal monochromator and K-B pair of biomorph mirrors	2012-11-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	1.033	APS	23-ID-D

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	1.35	50	95.3	0.061	18.85	3.2	155700	148393		1.3	14.7

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.35	1.4	65.3		0.538	1.3	1.3	10112

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	FOURIER SYNTHESIS	THROUGHOUT	1.35	50	148393	140914	7440	95.12	0.13225	0.13071	0.1613	RANDOM	19.243

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]
-0.5		-1.05	0.45		0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	42.113
r_dihedral_angle_2_deg	33.287
r_dihedral_angle_4_deg	20.144
r_sphericity_bonded	14.636
r_dihedral_angle_3_deg	11.704
r_dihedral_angle_1_deg	6.118
r_long_range_B_refined	4.832
r_long_range_B_other	4.832
r_scangle_other	4.808
r_scbond_it	4.119

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	42.113
r_dihedral_angle_2_deg	33.287
r_dihedral_angle_4_deg	20.144
r_sphericity_bonded	14.636
r_dihedral_angle_3_deg	11.704
r_dihedral_angle_1_deg	6.118
r_long_range_B_refined	4.832
r_long_range_B_other	4.832
r_scangle_other	4.808
r_scbond_it	4.119
r_scbond_other	4.119
r_mcangle_other	2.995
r_mcangle_it	2.993
r_rigid_bond_restr	2.814
r_mcbond_it	2.273
r_mcbond_other	2.255
r_angle_refined_deg	1.647
r_angle_other_deg	0.808
r_chiral_restr	0.089
r_bond_refined_d	0.01
r_gen_planes_refined	0.007
r_bond_other_d	0.001
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_scangle_it