Experiment: 7YCB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293.15	0.1 M BIS-TRIS, 2.0 M ammonium sulfate, incubated in 25% glycerol with a drop of benzaldehyde and 2 M potassium cyanide

Crystal Properties
Matthews coefficient	Solvent content
3.49	64.8

Symmetry
Space Group	P 63

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU		2017-08-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.5418

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	2.01	61.58	99.9	0.069	7.9	3		74529

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	2.01	2.05			0.069

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	6KFE	2.01	49.396	74513	3631	99.893	0.208	0.2061	0.2349	39.04

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]
0.323	0.162		0.323		-1.049

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	16.57
r_dihedral_angle_3_deg	14.696
r_dihedral_angle_2_deg	10.637
r_dihedral_angle_1_deg	7.923
r_lrange_other	7.827
r_lrange_it	7.824
r_scangle_it	6.165
r_scangle_other	5.907
r_mcangle_it	4.807
r_mcangle_other	4.806

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	16.57
r_dihedral_angle_3_deg	14.696
r_dihedral_angle_2_deg	10.637
r_dihedral_angle_1_deg	7.923
r_lrange_other	7.827
r_lrange_it	7.824
r_scangle_it	6.165
r_scangle_other	5.907
r_mcangle_it	4.807
r_mcangle_other	4.806
r_scbond_it	4.63
r_scbond_other	4.25
r_mcbond_it	3.503
r_mcbond_other	3.502
r_angle_refined_deg	1.541
r_angle_other_deg	0.514
r_nbd_refined	0.219
r_xyhbond_nbd_refined	0.219
r_symmetry_xyhbond_nbd_other	0.216
r_symmetry_nbd_other	0.198
r_nbtor_refined	0.18
r_symmetry_nbd_refined	0.149
r_nbd_other	0.148
r_symmetry_xyhbond_nbd_refined	0.132
r_symmetry_nbtor_other	0.084
r_chiral_restr	0.069
r_bond_refined_d	0.008
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001