5HUG

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH		293	0.2 M Magnesium Chloride, 0.1 M HEPES:NaOH pH 7.5, 30% (v/v ) PPG P400

Crystal Properties
Matthews coefficient	Solvent content
2.65	53.55

Symmetry
Space Group	P 4 21 2

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 325 mm CCD		2015-04-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1.0	APS	22-ID

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	1.85	50	99.8	27.9	6.9		40498

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	1.85	50	38236	2019	99.84	0.16598	0.16442	0.19504	RANDOM	21.291

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]
-1.52			-1.52		3.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.91
r_dihedral_angle_3_deg	12.442
r_dihedral_angle_4_deg	10.264
r_dihedral_angle_1_deg	7.297
r_long_range_B_refined	4.231
r_long_range_B_other	4.215
r_scangle_other	3.375
r_scbond_it	2.366
r_scbond_other	2.362
r_angle_refined_deg	2.035

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.91
r_dihedral_angle_3_deg	12.442
r_dihedral_angle_4_deg	10.264
r_dihedral_angle_1_deg	7.297
r_long_range_B_refined	4.231
r_long_range_B_other	4.215
r_scangle_other	3.375
r_scbond_it	2.366
r_scbond_other	2.362
r_angle_refined_deg	2.035
r_mcangle_it	1.778
r_mcangle_other	1.778
r_mcbond_it	1.276
r_mcbond_other	1.273
r_angle_other_deg	0.909
r_chiral_restr	0.12
r_bond_refined_d	0.02
r_gen_planes_refined	0.01
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded