Experiment: 6ATM

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.2	289	1.6M tri-Na Citrate

Crystal Properties
Matthews coefficient	Solvent content
1.84	33.19

Symmetry
Space Group	C 2 2 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RIGAKU SATURN 944+		2016-08-23	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.09	50	99	51.05	3.7		6993

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.09	2.13	89.8		0.04	0.05	0.028	0.995	1.2	2.9

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.09	33.17	2509	138	86.76	0.1565	0.1524	0.23571	RANDOM	25.14

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]
0.04			-0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	18.464
r_dihedral_angle_3_deg	15.669
r_dihedral_angle_4_deg	13.358
r_long_range_B_other	8.047
r_long_range_B_refined	8.046
r_dihedral_angle_1_deg	6.778
r_scangle_other	6.37
r_mcangle_it	4.667
r_mcangle_other	4.658
r_scbond_it	4.443

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	18.464
r_dihedral_angle_3_deg	15.669
r_dihedral_angle_4_deg	13.358
r_long_range_B_other	8.047
r_long_range_B_refined	8.046
r_dihedral_angle_1_deg	6.778
r_scangle_other	6.37
r_mcangle_it	4.667
r_mcangle_other	4.658
r_scbond_it	4.443
r_scbond_other	4.407
r_mcbond_it	3.08
r_mcbond_other	3.079
r_angle_refined_deg	1.623
r_angle_other_deg	0.859
r_chiral_restr	0.09
r_bond_refined_d	0.017
r_gen_planes_refined	0.011
r_bond_other_d	0.002
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