Experiment: 3HZJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6	291	16% PEG3350, 0.2M potassium chloride, 1:100 (w/w) Dispase., pH 6.0, vapor diffusion, hanging drop, temperature 291K
2		5.8	291	15% PEG3350, 0.2M potassium chloride, 1:100 (w/w) Dispase., pH 5.8, vapor diffusion, hanging drop, temperature 291K

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	MARCCD 300		2009-05-18	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MARCCD 300	2009-05-17	2009-05-17	M	SINGLE WAVELENGTH

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	2.3	30	88.4	0.053	31.893	3.5		38070

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)
	2.3	2.38	49.8		0.233		2

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	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	SAD	2.3	20	38070	1191	92.3	0.245	0.244	0.274	THIN SHELLS (SFTOOLS)	43.62

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]
0.337			1.886		-2.224

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.129
r_dihedral_angle_4_deg	16.103
r_dihedral_angle_3_deg	14.336
r_dihedral_angle_1_deg	4.937
r_scangle_it	2.255
r_scbond_it	1.754
r_angle_refined_deg	1.117
r_angle_other_deg	0.875
r_mcangle_it	0.706
r_mcbond_it	0.361

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.129
r_dihedral_angle_4_deg	16.103
r_dihedral_angle_3_deg	14.336
r_dihedral_angle_1_deg	4.937
r_scangle_it	2.255
r_scbond_it	1.754
r_angle_refined_deg	1.117
r_angle_other_deg	0.875
r_mcangle_it	0.706
r_mcbond_it	0.361
r_mcbond_other	0.101
r_chiral_restr	0.062
r_bond_refined_d	0.012
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6428
Nucleic Acid Atoms
Solvent Atoms	13
Heterogen Atoms	32