Experiment: 2O1Z

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		297	30% PEG 2K MME, 0.15M Potasium thiocyanate, VAPOR DIFFUSION, HANGING DROP, temperature 297K

Crystal Properties
Matthews coefficient	Solvent content
2.19	43.87

Symmetry
Space Group	P 21 21 21

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 4	Si	2006-11-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID	1.00	APS	17-ID

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	2.4	50	99.9	0.112	0.112	7.9	6.9	25506	25506			38.6

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)
	2.4	2.44	100		0.456	0.456	3.8	6.7	1257

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 1HON	2.4	37.32	24635	24635	816	99.85	0.22055	0.22055	0.21837	0.28535	RANDOM	31.389

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]
-1.84			2.72		-0.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.459
r_dihedral_angle_4_deg	18.606
r_dihedral_angle_3_deg	18.603
r_dihedral_angle_1_deg	6.442
r_mcangle_it	2.39
r_scangle_it	2.061
r_mcbond_it	1.51
r_scbond_it	1.429
r_angle_refined_deg	1.197
r_symmetry_hbond_refined	0.371

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.459
r_dihedral_angle_4_deg	18.606
r_dihedral_angle_3_deg	18.603
r_dihedral_angle_1_deg	6.442
r_mcangle_it	2.39
r_scangle_it	2.061
r_mcbond_it	1.51
r_scbond_it	1.429
r_angle_refined_deg	1.197
r_symmetry_hbond_refined	0.371
r_nbtor_refined	0.309
r_symmetry_vdw_refined	0.246
r_nbd_refined	0.213
r_xyhbond_nbd_refined	0.185
r_chiral_restr	0.103
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4411
Nucleic Acid Atoms
Solvent Atoms	161
Heterogen Atoms	4