2HLJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	6.9	277	0.2M K2NO3, 20.0% PEG-3350, No Buffer, pH 6.9, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.21	44

Symmetry
Space Group	P 21 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	2006-06-18	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.97934, 0.97915, 0.91837	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	29.323	99.9	0.085	0.085	6.7	3.6		11181			20.2

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	2.05	100		0.287	0.287	2.6	3.6	785

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	29.323	11154	531	99.86	0.17	0.167	0.227	RANDOM	21.701

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]
-1.32			-1.85		3.17

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.235
r_dihedral_angle_4_deg	13.386
r_dihedral_angle_3_deg	12.036
r_scangle_it	6.709
r_dihedral_angle_1_deg	6.354
r_scbond_it	5.22
r_mcangle_it	3.021
r_mcbond_it	2.219
r_angle_refined_deg	1.447
r_angle_other_deg	0.856

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.235
r_dihedral_angle_4_deg	13.386
r_dihedral_angle_3_deg	12.036
r_scangle_it	6.709
r_dihedral_angle_1_deg	6.354
r_scbond_it	5.22
r_mcangle_it	3.021
r_mcbond_it	2.219
r_angle_refined_deg	1.447
r_angle_other_deg	0.856
r_mcbond_other	0.524
r_symmetry_vdw_other	0.287
r_symmetry_vdw_refined	0.226
r_symmetry_hbond_refined	0.22
r_nbd_refined	0.211
r_nbd_other	0.182
r_nbtor_refined	0.175
r_xyhbond_nbd_refined	0.154
r_chiral_restr	0.091
r_nbtor_other	0.085
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1224
Nucleic Acid Atoms
Solvent Atoms	170
Heterogen Atoms	6