2Q14

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	NANODROP, 15.0% PEG 8000, 8.0% Ethylene glycol, 0.1M Bicine pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.9	57.63

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	MARMOSAIC 300 mm CCD	Adjustable focusing mirrors in K-B geometry	2006-08-11	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.97925, 0.97939, 0.94926	APS	23-ID-D

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	49.029	98.3	0.164	5.73			224828		-3	34.1

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)
1	2.2	2.43	89.3		0.806	1.6

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	2.2	49.029	221971	11153	98.75	0.21	0.207	0.252	RANDOM	26.737

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			-1.03		-0.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.566
r_dihedral_angle_4_deg	18.2
r_dihedral_angle_3_deg	15.206
r_scangle_it	6.276
r_dihedral_angle_1_deg	5.647
r_scbond_it	4.784
r_mcangle_it	2.673
r_mcbond_it	1.686
r_angle_refined_deg	1.416
r_angle_other_deg	0.958

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.566
r_dihedral_angle_4_deg	18.2
r_dihedral_angle_3_deg	15.206
r_scangle_it	6.276
r_dihedral_angle_1_deg	5.647
r_scbond_it	4.784
r_mcangle_it	2.673
r_mcbond_it	1.686
r_angle_refined_deg	1.416
r_angle_other_deg	0.958
r_mcbond_other	0.383
r_nbd_refined	0.219
r_nbd_other	0.196
r_symmetry_vdw_other	0.193
r_nbtor_refined	0.183
r_symmetry_hbond_refined	0.181
r_xyhbond_nbd_refined	0.167
r_symmetry_vdw_refined	0.142
r_nbtor_other	0.088
r_chiral_restr	0.082
r_xyhbond_nbd_other	0.07
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	25568
Nucleic Acid Atoms
Solvent Atoms	1624
Heterogen Atoms	261