4UHE

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2XUA	PDB ENTRY 2XUA

Crystal Properties
Matthews coefficient	Solvent content
2.06	40.4

Symmetry
Space Group	P 32 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100					M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04		Diamond	I04

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	1.16	37.52	98.6	0.09	12.2	9.6		86054		2

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	1.16	1.19	95.6		0.96	2.2	9.6

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	PDB ENTRY 2XUA	1.16	37.52	81741	4255	98.27	0.10854	0.10679	0.14224	RANDOM	15.146

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]
					-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	41.582
r_dihedral_angle_2_deg	30.398
r_dihedral_angle_4_deg	17.151
r_dihedral_angle_3_deg	14.358
r_sphericity_bonded	13.48
r_dihedral_angle_1_deg	5.607
r_scbond_it	4.018
r_mcangle_it	2.506
r_mcbond_it	2.177
r_rigid_bond_restr	2.16

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	41.582
r_dihedral_angle_2_deg	30.398
r_dihedral_angle_4_deg	17.151
r_dihedral_angle_3_deg	14.358
r_sphericity_bonded	13.48
r_dihedral_angle_1_deg	5.607
r_scbond_it	4.018
r_mcangle_it	2.506
r_mcbond_it	2.177
r_rigid_bond_restr	2.16
r_angle_refined_deg	1.834
r_mcbond_other	1.81
r_angle_other_deg	1.072
r_chiral_restr	0.106
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.002
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other