2BR7

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		100 MM HEPES 1.15 M SODIUM MALONATE, pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
3	58.1

Symmetry
Space Group	I 2 3

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	3	50	100	0.16	4.5	8.1		28431		1.5

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	3	3.16	100		0.49	1.5	8.2

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	3	19.84	26848	1430	100	0.178	0.174	0.249	RANDOM	34.87

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.926
r_dihedral_angle_3_deg	20.603
r_dihedral_angle_4_deg	20.161
r_dihedral_angle_1_deg	7.33
r_scangle_it	2.111
r_angle_refined_deg	1.506
r_scbond_it	1.286
r_mcangle_it	0.959
r_mcbond_it	0.556
r_symmetry_vdw_refined	0.342

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.926
r_dihedral_angle_3_deg	20.603
r_dihedral_angle_4_deg	20.161
r_dihedral_angle_1_deg	7.33
r_scangle_it	2.111
r_angle_refined_deg	1.506
r_scbond_it	1.286
r_mcangle_it	0.959
r_mcbond_it	0.556
r_symmetry_vdw_refined	0.342
r_nbtor_refined	0.321
r_symmetry_hbond_refined	0.239
r_nbd_refined	0.227
r_xyhbond_nbd_refined	0.146
r_chiral_restr	0.099
r_bond_refined_d	0.012
r_gen_planes_refined	0.004
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