Experiment: 4YF1

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M tri-sodium citrate, pH 5.5, 20% (w/v) PEG 3000

Crystal Properties
Matthews coefficient	Solvent content
2.55	51.74

Symmetry
Space Group	P 1 21 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		2014-10-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97856	APS	21-ID-G

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	1.85	30	99.2	0.085	31.6	6.5		75985

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	1.85	1.88	92.9		0.643	2.36	5.8	3546

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	1.85	29.34	71643	3735	99.05	0.18164	0.18028	0.20801	RANDOM	34.102

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]
4.4		0.08	-2.83		-1.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.526
r_dihedral_angle_4_deg	16.835
r_dihedral_angle_3_deg	11.371
r_long_range_B_refined	6.836
r_long_range_B_other	6.498
r_scangle_other	2.961
r_dihedral_angle_1_deg	2.606
r_mcangle_it	2.185
r_mcangle_other	2.185
r_scbond_it	1.779

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.526
r_dihedral_angle_4_deg	16.835
r_dihedral_angle_3_deg	11.371
r_long_range_B_refined	6.836
r_long_range_B_other	6.498
r_scangle_other	2.961
r_dihedral_angle_1_deg	2.606
r_mcangle_it	2.185
r_mcangle_other	2.185
r_scbond_it	1.779
r_scbond_other	1.776
r_angle_refined_deg	1.38
r_mcbond_it	1.336
r_mcbond_other	1.336
r_angle_other_deg	0.883
r_chiral_restr	0.088
r_gen_planes_refined	0.023
r_gen_planes_other	0.018
r_bond_refined_d	0.011
r_bond_other_d	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