Experiment: 2IBX

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5	293	15/4 EO/OH, Ammonium sulfate, Bis-tris, pH 6.50, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.84	64.31

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	IMAGE PLATE	RIGAKU RAXIS IV		2006-02-02	M	SINGLE WAVELENGTH

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

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	2.8	30	76.9	0.097	8.7	2.7		48951

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	2.8	2.93	80.2		0.496	1.8

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1JSM	2.8	30	48951	48951	2498	76.8	0.244	0.241	0.302	RANDOM

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	38.461
r_dihedral_angle_3_deg	20.65
r_dihedral_angle_4_deg	20.319
r_dihedral_angle_1_deg	7.598
r_scangle_it	2.837
r_scbond_it	1.669
r_angle_refined_deg	1.665
r_mcangle_it	1.269
r_mcbond_it	0.698
r_symmetry_hbond_refined	0.516

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.461
r_dihedral_angle_3_deg	20.65
r_dihedral_angle_4_deg	20.319
r_dihedral_angle_1_deg	7.598
r_scangle_it	2.837
r_scbond_it	1.669
r_angle_refined_deg	1.665
r_mcangle_it	1.269
r_mcbond_it	0.698
r_symmetry_hbond_refined	0.516
r_nbtor_refined	0.321
r_nbd_refined	0.248
r_symmetry_vdw_refined	0.238
r_xyhbond_nbd_refined	0.194
r_chiral_restr	0.105
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded