Experiment: 1T14

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1OOF	PDB entry 1OOF

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	PEG 4000, Sodium Acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.16	36.72

Symmetry
Space Group	P 43

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	95	IMAGE PLATE	RIGAKU RAXIS IV	OSMIC BLUE OPTICS	2003-10-31	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH3R	1.5418

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	1.86	50	96.7	0.057	28.6	4.6	20245	19577

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)
	1.86	1.93	99.2		0.282	4.6

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 1OOF	1.86	15	18185	17358	1898	95.45	0.19349	0.19349	0.18693	0.25542	RANDOM	33.794

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]
0.22			0.22		-0.45

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	5.002
r_dihedral_angle_1_deg	4.972
r_scbond_it	3.132
r_mcangle_it	1.883
r_angle_refined_deg	1.559
r_mcbond_it	1.128
r_symmetry_vdw_refined	0.217
r_nbd_refined	0.205
r_xyhbond_nbd_refined	0.148
r_symmetry_hbond_refined	0.117

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	5.002
r_dihedral_angle_1_deg	4.972
r_scbond_it	3.132
r_mcangle_it	1.883
r_angle_refined_deg	1.559
r_mcbond_it	1.128
r_symmetry_vdw_refined	0.217
r_nbd_refined	0.205
r_xyhbond_nbd_refined	0.148
r_symmetry_hbond_refined	0.117
r_chiral_restr	0.114
r_bond_refined_d	0.02
r_gen_planes_refined	0.008
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded