1SU5

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	8TIM	PDB entry 8TIM

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	294	Citrate, ammonium sulphate, sodium chloride, 2-phosphoglycolate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K

Crystal Properties
Matthews coefficient	Solvent content
2.89	57.49

Symmetry
Space Group	P 41 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	CCD	MARRESEARCH	Bent mirror	2001-05-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11	0.8	EMBL/DESY, HAMBURG	X11

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.6	100	99	0.109	0.095	16.5	8.7	20107	19906			19.1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.59	2.69	97.5		0.392	0.382	5.2		1961

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 8TIM	2.7	17.79	17698	16795	903	99.7	0.18726	0.18726	0.18465	0.23638	RANDOM	15.207

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]
2.18			2.18		-4.36

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.405
r_scangle_it	1.459
r_angle_refined_deg	1.235
r_scbond_it	1.088
r_angle_other_deg	0.778
r_mcangle_it	0.488
r_symmetry_vdw_other	0.297
r_mcbond_it	0.268
r_nbd_other	0.251
r_symmetry_hbond_refined	0.246

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.405
r_scangle_it	1.459
r_angle_refined_deg	1.235
r_scbond_it	1.088
r_angle_other_deg	0.778
r_mcangle_it	0.488
r_symmetry_vdw_other	0.297
r_mcbond_it	0.268
r_nbd_other	0.251
r_symmetry_hbond_refined	0.246
r_xyhbond_nbd_refined	0.213
r_nbd_refined	0.206
r_symmetry_vdw_refined	0.143
r_nbtor_other	0.087
r_chiral_restr	0.067
r_bond_refined_d	0.012
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.002