Experiment: 6C6W

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Sitting drop composed of equal parts 40 mg/ml protein in H20 and 1.0 M sodium-potassium tartrate at pH 6.5. Crystals grew in 24 to 48 hours at room temperature

Crystal Properties
Matthews coefficient	Solvent content
2.93	58

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	298	CCD	RIGAKU		2015-06-15	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)	R Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	2.2	54.56	88.1	0.067	0.061	0.071	0.021	0.999	23.1	9.5		12192			24.6

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.2	2.29	20.4		0.187	0.18	0.247	0.159	0.887	2.9	1.3

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	2.23	54.56	11534	600	89.78	0.13166	0.12975	0.1669	RANDOM	30.041

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]
0.29			0.29		-0.58

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.376
r_dihedral_angle_4_deg	17.263
r_dihedral_angle_3_deg	16.344
r_long_range_B_refined	8.235
r_long_range_B_other	8.175
r_dihedral_angle_1_deg	6.992
r_scangle_other	6.489
r_scbond_it	4.235
r_scbond_other	4.234
r_mcangle_other	3.508

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.376
r_dihedral_angle_4_deg	17.263
r_dihedral_angle_3_deg	16.344
r_long_range_B_refined	8.235
r_long_range_B_other	8.175
r_dihedral_angle_1_deg	6.992
r_scangle_other	6.489
r_scbond_it	4.235
r_scbond_other	4.234
r_mcangle_other	3.508
r_mcangle_it	3.506
r_mcbond_it	2.256
r_mcbond_other	2.243
r_angle_refined_deg	1.513
r_angle_other_deg	0.707
r_chiral_restr	0.087
r_bond_refined_d	0.013
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other
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