2I8T

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	281	10-20% PEG 4000 200 mM sodium acetate 100 mM HEPES, pH 8.0 harvested immediately after growth, VAPOR DIFFUSION, HANGING DROP, temperature 281K

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.16

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	MARMOSAIC 300 mm CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.00	APS	22-ID

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	1.3	50	95.8	0.04	29	4		94585	1

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	1.3	1.35	81.2		0.149		4	7936

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.3	42.41	94526	6806	100	0.153	0.153	0.151	0.174	RANDOM	8.43

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]
0.29			-0.09		-0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.391
r_sphericity_free	19.806
r_dihedral_angle_4_deg	13.54
r_dihedral_angle_3_deg	11.016
r_dihedral_angle_1_deg	4.82
r_sphericity_bonded	1.705
r_angle_refined_deg	1.703
r_scangle_it	1.586
r_mcangle_it	1.298
r_scbond_it	1.112

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	27.391
r_sphericity_free	19.806
r_dihedral_angle_4_deg	13.54
r_dihedral_angle_3_deg	11.016
r_dihedral_angle_1_deg	4.82
r_sphericity_bonded	1.705
r_angle_refined_deg	1.703
r_scangle_it	1.586
r_mcangle_it	1.298
r_scbond_it	1.112
r_angle_other_deg	1.035
r_mcbond_it	0.875
r_rigid_bond_restr	0.469
r_symmetry_vdw_other	0.357
r_nbd_other	0.192
r_nbd_refined	0.186
r_nbtor_refined	0.186
r_mcbond_other	0.146
r_xyhbond_nbd_refined	0.143
r_symmetry_hbond_refined	0.138
r_metal_ion_refined	0.114
r_symmetry_vdw_refined	0.098
r_chiral_restr	0.095
r_nbtor_other	0.083
r_gen_planes_refined	0.003
r_bond_refined_d	0.002
r_bond_other_d	0.001
r_gen_planes_other	0.001