Experiment: 6I24

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5A8B

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	10 - 25 % PEG 2K or 3K 0.1 M Na Acetate or Citrate 0.1 M NH4Cl

Symmetry
Space Group	P 64 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS3 6M		2017-05-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.9795	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim 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	1.43	67.49	100	0.086	0.089	0.999	16.1	20.6		41996			17

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.43	1.47	100		2.114	2.229	0.741		19.7

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	5A8B	1.43	67.49	39822	2110	99.84	0.18675	0.18588	0.20326	RANDOM	24.267

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]
0.14	0.07		0.14		-0.47

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.807
r_dihedral_angle_3_deg	15.217
r_dihedral_angle_4_deg	12.714
r_dihedral_angle_1_deg	5.854
r_long_range_B_refined	5.62
r_long_range_B_other	5.618
r_scangle_other	2.224
r_angle_refined_deg	1.93
r_scbond_it	1.509
r_scbond_other	1.508

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.807
r_dihedral_angle_3_deg	15.217
r_dihedral_angle_4_deg	12.714
r_dihedral_angle_1_deg	5.854
r_long_range_B_refined	5.62
r_long_range_B_other	5.618
r_scangle_other	2.224
r_angle_refined_deg	1.93
r_scbond_it	1.509
r_scbond_other	1.508
r_mcangle_it	1.325
r_mcangle_other	1.324
r_angle_other_deg	1.03
r_mcbond_it	0.834
r_mcbond_other	0.823
r_chiral_restr	0.119
r_bond_refined_d	0.015
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.002
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