3BJA

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		277	NANODROP, 24.9% PEG 3350, 0.214M Potassium nitrate, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.52	51.26

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 300 mm CCD	Adjustable focusing mirrors in K-B geometry	2007-10-25	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.94939, 0.97953, 0.97939	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	2.38	48.337	99.7	0.061	16.25			7225		-3	68.524

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	2.38	2.46	100		0.879	2.2

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	2.38	48.337	7194	337	99.76	0.234	0.233	0.253	RANDOM	64.8

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]
0.66			0.66		-1.32

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.113
r_dihedral_angle_4_deg	14.904
r_dihedral_angle_3_deg	13.418
r_scangle_it	7.107
r_scbond_it	5.211
r_dihedral_angle_1_deg	2.977
r_mcangle_it	2.726
r_mcbond_it	1.937
r_angle_refined_deg	1.549
r_angle_other_deg	1.262

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.113
r_dihedral_angle_4_deg	14.904
r_dihedral_angle_3_deg	13.418
r_scangle_it	7.107
r_scbond_it	5.211
r_dihedral_angle_1_deg	2.977
r_mcangle_it	2.726
r_mcbond_it	1.937
r_angle_refined_deg	1.549
r_angle_other_deg	1.262
r_mcbond_other	0.271
r_nbd_refined	0.175
r_symmetry_hbond_refined	0.16
r_nbtor_refined	0.148
r_symmetry_vdw_other	0.139
r_xyhbond_nbd_refined	0.12
r_nbd_other	0.119
r_symmetry_vdw_refined	0.113
r_chiral_restr	0.086
r_nbtor_other	0.075
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	1109
Nucleic Acid Atoms
Solvent Atoms	13
Heterogen Atoms