5HXZ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5HXU

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Protein was at 15 mg/mL; reservoir was 2.5 M ammonium sulfate, 0.1 M bis-tris at pH 6.5; vapor diffusion sitting drops of 150 nL plus 150 nL; done at 20 C.

Crystal Properties
Matthews coefficient	Solvent content
2.38	48.3

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 315r		2014-03-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	AUSTRALIAN SYNCHROTRON BEAMLINE MX2	0.95370	Australian Synchrotron	MX2

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	2.36	45.3	99.9	8	7.4		61689

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.36	2.42	98.6		2.6	7.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	5hxu	2.36	45.3	58648	2963	99.87	0.22578	0.22428	0.25516	RANDOM	31.438

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]
0.57			0.83		-1.4

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.62
r_dihedral_angle_4_deg	16.102
r_dihedral_angle_3_deg	14.78
r_long_range_B_refined	6.61
r_long_range_B_other	6.61
r_scangle_other	6.066
r_dihedral_angle_1_deg	5.389
r_scbond_it	4.934
r_scbond_other	4.932
r_mcangle_it	4.658

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.62
r_dihedral_angle_4_deg	16.102
r_dihedral_angle_3_deg	14.78
r_long_range_B_refined	6.61
r_long_range_B_other	6.61
r_scangle_other	6.066
r_dihedral_angle_1_deg	5.389
r_scbond_it	4.934
r_scbond_other	4.932
r_mcangle_it	4.658
r_mcangle_other	4.658
r_mcbond_it	3.729
r_mcbond_other	3.728
r_angle_other_deg	3.649
r_angle_refined_deg	1.136
r_chiral_restr	0.038
r_bond_refined_d	0.006
r_gen_planes_other	0.004
r_gen_planes_refined	0.003
r_bond_other_d
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