4Y0H

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	EVAPORATION		298	0.1M ammonium acetate, 0.1M bis-tris (pH 5.5), 17% PEG 10,000

Crystal Properties
Matthews coefficient	Solvent content
2.54	51.63

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	298	CCD	RAYONIX MX-300		2013-01-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.99	APS	23-ID-D

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	1.63	53.96	99.9	5.1	3.8		254809

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	1.63	53.96	238799	12646	96.84	0.1778	0.17649	0.20259	RANDOM	19.161

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		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.171
r_dihedral_angle_4_deg	16.917
r_dihedral_angle_3_deg	14.657
r_dihedral_angle_1_deg	6.166
r_long_range_B_refined	5.302
r_long_range_B_other	5.302
r_scangle_other	4.118
r_scbond_it	2.803
r_scbond_other	2.803
r_mcangle_other	2.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.171
r_dihedral_angle_4_deg	16.917
r_dihedral_angle_3_deg	14.657
r_dihedral_angle_1_deg	6.166
r_long_range_B_refined	5.302
r_long_range_B_other	5.302
r_scangle_other	4.118
r_scbond_it	2.803
r_scbond_other	2.803
r_mcangle_other	2.28
r_mcangle_it	2.276
r_angle_refined_deg	2.051
r_mcbond_it	1.672
r_mcbond_other	1.657
r_angle_other_deg	0.998
r_chiral_restr	0.141
r_bond_refined_d	0.021
r_gen_planes_refined	0.011
r_bond_other_d	0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded