1XJB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	5.7	293	Sodium citrate, PEG4000, Lithium sulfate, pH 5.7, VAPOR DIFFUSION, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.45	49.4

Symmetry
Space Group	H 3 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	RIGAKU RAXIS II	monochromator	2001-02-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	1.9	19.17		0.085	0.063	17.8	4.7	59186	56866		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	1.9	2	88.9		0.375	0.466	3.4	4.2

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 1J96	1.9	19.17	56866	56866	3003	100	0.17486	0.17361	0.19855	RANDOM	32.498

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	37.022
r_dihedral_angle_4_deg	15.872
r_dihedral_angle_3_deg	11.878
r_dihedral_angle_1_deg	9.25
r_scangle_it	4.459
r_scbond_it	3.523
r_mcangle_it	2.152
r_angle_refined_deg	2.027
r_mcbond_it	1.711
r_nbd_refined	0.236

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.022
r_dihedral_angle_4_deg	15.872
r_dihedral_angle_3_deg	11.878
r_dihedral_angle_1_deg	9.25
r_scangle_it	4.459
r_scbond_it	3.523
r_mcangle_it	2.152
r_angle_refined_deg	2.027
r_mcbond_it	1.711
r_nbd_refined	0.236
r_symmetry_vdw_refined	0.23
r_xyhbond_nbd_refined	0.162
r_chiral_restr	0.151
r_symmetry_hbond_refined	0.135
r_bond_refined_d	0.027
r_gen_planes_refined	0.013
r_bond_other_d
r_angle_other_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_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded