7YCD

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% (v/v) glycerol with a drop of BA and 2M potassium cyanide

Crystal Properties
Matthews coefficient	Solvent content
3.5	64.88

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	293.15	IMAGE PLATE	RIGAKU		2017-08-16	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	64.94	99.5	0.066	8.2	3.1		74395

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			0.846

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	40.435	74350	3640	99.458	0.203	0.2019	0.233	42.59

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]
0.782	0.391		0.782		-2.538

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	16.159
r_dihedral_angle_3_deg	15.716
r_dihedral_angle_2_deg	10.262
r_lrange_it	7.748
r_lrange_other	7.725
r_dihedral_angle_1_deg	7.666
r_scangle_it	6.368
r_scangle_other	6.171
r_mcangle_it	4.751
r_mcangle_other	4.751

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_6_deg	16.159
r_dihedral_angle_3_deg	15.716
r_dihedral_angle_2_deg	10.262
r_lrange_it	7.748
r_lrange_other	7.725
r_dihedral_angle_1_deg	7.666
r_scangle_it	6.368
r_scangle_other	6.171
r_mcangle_it	4.751
r_mcangle_other	4.751
r_scbond_it	4.537
r_scbond_other	4.337
r_mcbond_it	3.501
r_mcbond_other	3.501
r_angle_refined_deg	1.546
r_angle_other_deg	0.526
r_nbd_refined	0.215
r_symmetry_nbd_other	0.194
r_xyhbond_nbd_refined	0.191
r_nbd_other	0.184
r_nbtor_refined	0.18
r_symmetry_nbd_refined	0.1
r_symmetry_xyhbond_nbd_other	0.099
r_symmetry_nbtor_other	0.086
r_symmetry_xyhbond_nbd_refined	0.078
r_chiral_restr	0.069
r_chiral_restr_other	0.02
r_bond_refined_d	0.008
r_gen_planes_refined	0.008
r_bond_other_d	0.001
r_gen_planes_other	0.001