Experiment: 2F2G

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	Protein solution (15 mg/ml protein, 0.025 M sodium chloride, 0.10 M Tris pH 7.5) mixed in a 1:1 ratio with the well solution (0.055 M sodium acetate pH 4.5, 1.05 M ammonium sulfate), temperature 277 K, VAPOR DIFFUSION, HANGING DROP

Crystal Properties
Matthews coefficient	Solvent content
2.78	55.5

Symmetry
Space Group	P 41 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	90	CCD	MARRESEARCH	Bent cylindrical Si-mirror (Rh coating)	2003-06-26	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-ID-B	0.97912	APS	14-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	2.08	43.81	84.9	0.065	22.303	9.5		30515

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	2.08	2.15	44.8		0.26	6.376	6.1

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	SAD	THROUGHOUT	2.1	43.81	28535	1519	86.45	0.17306	0.16979	0.23355	RANDOM	31.599

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]
0.09			0.09		-0.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.489
r_dihedral_angle_4_deg	19.87
r_dihedral_angle_3_deg	15.387
r_scangle_it	6.667
r_scbond_it	4.891
r_dihedral_angle_1_deg	4.889
r_mcangle_it	2.595
r_mcbond_it	1.694
r_angle_refined_deg	1.476
r_nbtor_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.489
r_dihedral_angle_4_deg	19.87
r_dihedral_angle_3_deg	15.387
r_scangle_it	6.667
r_scbond_it	4.891
r_dihedral_angle_1_deg	4.889
r_mcangle_it	2.595
r_mcbond_it	1.694
r_angle_refined_deg	1.476
r_nbtor_refined	0.306
r_symmetry_vdw_refined	0.238
r_symmetry_hbond_refined	0.228
r_nbd_refined	0.218
r_xyhbond_nbd_refined	0.206
r_chiral_restr	0.102
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded