3FCR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		9	277	30.0000% PEG-6000, 0.1M Bicine pH 9.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.14	42.59

Symmetry
Space Group	C 1 2 1

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	2008-10-13	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	0.94645,0.97962	APS	23-ID-B

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	1.8	29.44	91.8	0.061	9.36			37793		-3	22.63

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	1.8	1.86	91.3		0.648	1.4

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	1.8	29.44	37767	1896	96.5	0.208	0.205	0.254	RANDOM	26.22

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]
-1.46		0.65	-2.06		3.86

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.163
r_dihedral_angle_4_deg	15.294
r_dihedral_angle_3_deg	12.074
r_dihedral_angle_1_deg	4.024
r_mcangle_it	1.757
r_scangle_it	1.741
r_angle_refined_deg	1.737
r_mcbond_it	1.278
r_scbond_it	1.168
r_angle_other_deg	1.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.163
r_dihedral_angle_4_deg	15.294
r_dihedral_angle_3_deg	12.074
r_dihedral_angle_1_deg	4.024
r_mcangle_it	1.757
r_scangle_it	1.741
r_angle_refined_deg	1.737
r_mcbond_it	1.278
r_scbond_it	1.168
r_angle_other_deg	1.06
r_mcbond_other	0.295
r_symmetry_vdw_refined	0.216
r_symmetry_hbond_refined	0.214
r_nbd_refined	0.202
r_xyhbond_nbd_refined	0.193
r_nbd_other	0.191
r_symmetry_vdw_other	0.186
r_nbtor_refined	0.178
r_chiral_restr	0.106
r_nbtor_other	0.088
r_bond_refined_d	0.017
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3509
Nucleic Acid Atoms
Solvent Atoms	313
Heterogen Atoms	36