Experiment: 2BX4

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1UJ1	PDB ENTRY 1UJ1

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.6		pH 6.60

Crystal Properties
Matthews coefficient	Solvent content
1.9	36

Symmetry
Space Group	P 21 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	IMAGE PLATE	MARRESEARCH		2005-06-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11		EMBL/DESY, HAMBURG	X11

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	2.79	108	98.1	0.07	19.6	6.9		6890		2	76.24

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	2.79	2.87	77.8		0.33	3.7	6.2

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 1UJ1	2.79	108.46	5910	964	98.8	0.221	0.208	0.302	RANDOM	56.12

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]
1.18					-1.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.379
r_dihedral_angle_3_deg	15.352
r_dihedral_angle_4_deg	12.557
r_dihedral_angle_1_deg	4.093
r_angle_refined_deg	1.36
r_scangle_it	0.391
r_nbtor_refined	0.289
r_mcangle_it	0.248
r_scbond_it	0.247
r_symmetry_hbond_refined	0.174

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.379
r_dihedral_angle_3_deg	15.352
r_dihedral_angle_4_deg	12.557
r_dihedral_angle_1_deg	4.093
r_angle_refined_deg	1.36
r_scangle_it	0.391
r_nbtor_refined	0.289
r_mcangle_it	0.248
r_scbond_it	0.247
r_symmetry_hbond_refined	0.174
r_xyhbond_nbd_refined	0.148
r_mcbond_it	0.143
r_nbd_refined	0.123
r_symmetry_vdw_refined	0.086
r_chiral_restr	0.025
r_bond_refined_d	0.015
r_bond_other_d
r_angle_other_deg
r_gen_planes_refined
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