3HNJ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2QLA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	100 mM BIS-TRIS, 25% PEG 3350, 3.4 mM zinc chloride, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.32	47

Symmetry
Space Group	P 1 21 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 315r		2008-08-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL7-1	0.976	SSRL	BL7-1

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	30.7	92.5	0.044	0.044	11.022	2.6	28830

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	2.11	92.4		0.176	0.176	2.7	2.5

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	2QLA	2	30.7	28830	24925	1930	92.56	0.22788	0.22445	0.27159	RANDOM	26.016

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]
0.03		0.03	0.01		-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	45.374
r_dihedral_angle_3_deg	18.618
r_dihedral_angle_4_deg	6.816
r_dihedral_angle_1_deg	4.514
r_scangle_it	1.718
r_angle_refined_deg	1.185
r_scbond_it	1.142
r_mcangle_it	0.692
r_mcbond_it	0.371
r_nbtor_refined	0.279

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	45.374
r_dihedral_angle_3_deg	18.618
r_dihedral_angle_4_deg	6.816
r_dihedral_angle_1_deg	4.514
r_scangle_it	1.718
r_angle_refined_deg	1.185
r_scbond_it	1.142
r_mcangle_it	0.692
r_mcbond_it	0.371
r_nbtor_refined	0.279
r_symmetry_vdw_refined	0.256
r_nbd_refined	0.204
r_xyhbond_nbd_refined	0.174
r_symmetry_hbond_refined	0.167
r_metal_ion_refined	0.091
r_chiral_restr	0.077
r_bond_refined_d	0.009
r_gen_planes_refined	0.003
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_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