2BR8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1UX2	PDB ENTRY 1UX2

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		18 % PEG 3350, 180 MM NA2SO4, 100 MM BIS-TRIS PROPANE PH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.5

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	100	CCD	ADSC CCD		2004-09-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	2.4	50	97.9	0.1	6	3.45		55263		1.8

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	2.4	2.52	90.4		0.4	1.8	2.98

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 1UX2	2.4	19.8	51866	2783	97.8	0.201	0.198	0.25	RANDOM	31.99

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]
-0.11		0.02	0.05		0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.057
r_dihedral_angle_4_deg	19.245
r_dihedral_angle_3_deg	17.156
r_dihedral_angle_1_deg	7.205
r_scangle_it	1.824
r_angle_refined_deg	1.532
r_scbond_it	1.148
r_mcangle_it	0.811
r_mcbond_it	0.489
r_symmetry_vdw_refined	0.445

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.057
r_dihedral_angle_4_deg	19.245
r_dihedral_angle_3_deg	17.156
r_dihedral_angle_1_deg	7.205
r_scangle_it	1.824
r_angle_refined_deg	1.532
r_scbond_it	1.148
r_mcangle_it	0.811
r_mcbond_it	0.489
r_symmetry_vdw_refined	0.445
r_nbtor_refined	0.308
r_nbd_refined	0.223
r_xyhbond_nbd_refined	0.158
r_symmetry_hbond_refined	0.124
r_chiral_restr	0.09
r_bond_refined_d	0.012
r_gen_planes_refined	0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded