3HDU

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5	277	10.0000% MPD, 0.1M Citrate pH 5.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.88

Symmetry
Space Group	P 43 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 325 mm CCD	Flat collimating mirror, toroid focusing mirror	2009-01-16	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.91837,0.97964,0.97949	SSRL	BL9-2

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	2.5	29.591	99.9	0.084	0.084	16.8	7.2		17799			60.865

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	2.5	2.56	100		0.806	0.806	2.4	7.3	1288

Statistics
Diffraction ID	Structure Solution Method	Cross Validation 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	MAD	THROUGHOUT	2.5	29.591	17760	903	99.89	0.238	0.237	0.257	RANDOM	74.556

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]
-2.23			-2.23		4.45

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.122
r_dihedral_angle_3_deg	11.051
r_dihedral_angle_4_deg	8.167
r_dihedral_angle_1_deg	2.812
r_angle_refined_deg	1.415
r_angle_other_deg	1.211
r_mcangle_it	0.854
r_scangle_it	0.547
r_mcbond_it	0.504
r_scbond_it	0.353

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.122
r_dihedral_angle_3_deg	11.051
r_dihedral_angle_4_deg	8.167
r_dihedral_angle_1_deg	2.812
r_angle_refined_deg	1.415
r_angle_other_deg	1.211
r_mcangle_it	0.854
r_scangle_it	0.547
r_mcbond_it	0.504
r_scbond_it	0.353
r_nbtor_refined	0.136
r_nbd_refined	0.131
r_nbd_other	0.119
r_symmetry_vdw_other	0.091
r_chiral_restr	0.081
r_mcbond_other	0.079
r_symmetry_vdw_refined	0.068
r_nbtor_other	0.066
r_symmetry_hbond_refined	0.061
r_xyhbond_nbd_refined	0.054
r_bond_refined_d	0.012
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3386
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms