3BOS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.9	277	NANODROP, 0.2M Sodium thiocyanate, 20% PEG 3350, No Buffer pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.11

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 325 mm CCD	Flat mirror (vertical focusing)	2007-11-19	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.97932, 0.91837	SSRL	BL11-1

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	1.75	29.553	99.7	0.102	0.102	5.2	3.7		55436			19.79

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	1.75	1.8	100		0.643	0.643	1.2	3.7	4067

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	1.75	29.553	55402	2813	99.54	0.168	0.166	0.201	RANDOM	16.815

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]
-0.12			0.74		-0.62

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.638
r_dihedral_angle_4_deg	15.132
r_dihedral_angle_3_deg	12.442
r_scangle_it	6.212
r_dihedral_angle_1_deg	4.491
r_scbond_it	4.456
r_mcangle_it	2.551
r_mcbond_it	1.585
r_angle_refined_deg	1.474
r_angle_other_deg	0.98

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.638
r_dihedral_angle_4_deg	15.132
r_dihedral_angle_3_deg	12.442
r_scangle_it	6.212
r_dihedral_angle_1_deg	4.491
r_scbond_it	4.456
r_mcangle_it	2.551
r_mcbond_it	1.585
r_angle_refined_deg	1.474
r_angle_other_deg	0.98
r_mcbond_other	0.72
r_symmetry_vdw_refined	0.494
r_symmetry_vdw_other	0.351
r_nbd_refined	0.231
r_nbd_other	0.201
r_xyhbond_nbd_refined	0.182
r_nbtor_refined	0.175
r_symmetry_hbond_refined	0.146
r_metal_ion_refined	0.117
r_chiral_restr	0.087
r_nbtor_other	0.086
r_bond_refined_d	0.014
r_xyhbond_nbd_other	0.006
r_gen_planes_refined	0.005
r_bond_other_d	0.003
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3574
Nucleic Acid Atoms
Solvent Atoms	554
Heterogen Atoms	113