7Q2F

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	285	BisTris 50 mM, PEG 3350 4% (w/v), pH 6.5

Crystal Properties
Matthews coefficient	Solvent content
2.64	53.33

Symmetry
Space Group	P 31 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	ADSC QUANTUM 315r		2011-06-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 1	0.95373	SOLEIL	PROXIMA 1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rrim I (All)	CC (Half)	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	1.85	49.46	98.3	0.175	0.98	7.2	5.9		33526

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.85	1.88	99.9		1.299	0.531	1.4	5.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	FOURIER SYNTHESIS	THROUGHOUT	2FK7	1.85	49.46	31808	1718	98.21	0.19142	0.18937	0.22933	RANDOM	50.812

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]
0.35	0.17		0.35		-1.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.261
r_dihedral_angle_4_deg	17.653
r_dihedral_angle_3_deg	12.228
r_long_range_B_refined	7.409
r_long_range_B_other	7.408
r_scangle_other	6.268
r_dihedral_angle_1_deg	6.142
r_scbond_it	5.136
r_scbond_other	5.134
r_mcangle_it	4.224

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.261
r_dihedral_angle_4_deg	17.653
r_dihedral_angle_3_deg	12.228
r_long_range_B_refined	7.409
r_long_range_B_other	7.408
r_scangle_other	6.268
r_dihedral_angle_1_deg	6.142
r_scbond_it	5.136
r_scbond_other	5.134
r_mcangle_it	4.224
r_mcangle_other	4.223
r_mcbond_it	3.842
r_mcbond_other	3.842
r_angle_other_deg	1.224
r_angle_refined_deg	1.199
r_chiral_restr	0.058
r_bond_refined_d	0.004
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded