4XA5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		278	0.1 M sodium cacodylate trihydrate pH 7.4 and 1.9 M sodium acetate trihydrate

Crystal Properties
Matthews coefficient	Solvent content
2.96	58.46

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	CCD	ADSC QUANTUM 315		2014-11-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	1.00003	ALS	5.0.2

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	46.8	100	22.3	8		40080

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	1.9	1.904	100		0.8	2.2	8.2

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		THROUGHOUT	1.9	46.79	38044	1971	99.97	0.2004	0.19903	0.22725	RANDOM	41.509

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]
-0.01			0.43		-0.42

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.942
r_dihedral_angle_4_deg	17.952
r_dihedral_angle_3_deg	13.874
r_long_range_B_refined	7.114
r_dihedral_angle_1_deg	7.081
r_long_range_B_other	6.99
r_scangle_other	3.685
r_mcangle_it	3.05
r_mcangle_other	3.049
r_scbond_it	2.612

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.942
r_dihedral_angle_4_deg	17.952
r_dihedral_angle_3_deg	13.874
r_long_range_B_refined	7.114
r_dihedral_angle_1_deg	7.081
r_long_range_B_other	6.99
r_scangle_other	3.685
r_mcangle_it	3.05
r_mcangle_other	3.049
r_scbond_it	2.612
r_scbond_other	2.607
r_mcbond_it	2.179
r_mcbond_other	2.144
r_angle_refined_deg	1.985
r_angle_other_deg	1.262
r_chiral_restr	0.124
r_bond_refined_d	0.018
r_gen_planes_refined	0.012
r_gen_planes_other	0.002
r_bond_other_d	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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded