Experiment: 1TR7

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	MPD, cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.3

Symmetry
Space Group	C 1 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	CCD	ADSC QUANTUM 4		2003-05-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	1.097	ESRF	ID29

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	2.1	20	99.6	0.111	3.9	3.1		21827			21.3

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	2.1	2.2	100		0.25	2.6	3.1

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	N-terminal domain of FimH from PDB entry 1QUN	2.1	20	20532	1106	99.48	0.17	0.17	0.2	RANDOM	22.122

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_1_deg	7.541
r_scangle_it	3.977
r_scbond_it	2.509
r_angle_refined_deg	1.698
r_mcangle_it	1.506
r_angle_other_deg	1.462
r_mcbond_it	0.787
r_symmetry_vdw_other	0.275
r_nbd_other	0.25
r_nbd_refined	0.197

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.541
r_scangle_it	3.977
r_scbond_it	2.509
r_angle_refined_deg	1.698
r_mcangle_it	1.506
r_angle_other_deg	1.462
r_mcbond_it	0.787
r_symmetry_vdw_other	0.275
r_nbd_other	0.25
r_nbd_refined	0.197
r_xyhbond_nbd_refined	0.152
r_symmetry_vdw_refined	0.116
r_symmetry_hbond_refined	0.108
r_chiral_restr	0.106
r_nbtor_other	0.098
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_gen_planes_other	0.003
r_bond_other_d	0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded