Experiment: 6RX6

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5	294	2-2.5 M sodium acetate, 0.1 M sodium citrate, pH5

Crystal Properties
Matthews coefficient	Solvent content
2.06	40.4

Symmetry
Space Group	P 1 21 1

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 PILATUS 6M-F		2015-05-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.91731	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.11	45.32	94.8	0.053	0.061	0.029	0.998	12.6	4.1		370494		2	6.7

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.11	1.17	92		0.365	0.42	0.205	0.901	3.7	4

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	5JDC	1.11	45.32	351954	18484	94.66	0.1157	0.11485	0.13203	RANDOM	12.266

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]
0.02		0.01	-0.02		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.774
r_dihedral_angle_4_deg	15.768
r_dihedral_angle_3_deg	12.303
r_dihedral_angle_1_deg	6.214
r_long_range_B_refined	2.727
r_long_range_B_other	2.727
r_rigid_bond_restr	2.02
r_scangle_other	1.867
r_angle_refined_deg	1.705
r_angle_other_deg	1.649

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.774
r_dihedral_angle_4_deg	15.768
r_dihedral_angle_3_deg	12.303
r_dihedral_angle_1_deg	6.214
r_long_range_B_refined	2.727
r_long_range_B_other	2.727
r_rigid_bond_restr	2.02
r_scangle_other	1.867
r_angle_refined_deg	1.705
r_angle_other_deg	1.649
r_scbond_it	1.479
r_scbond_other	1.479
r_mcangle_it	1.378
r_mcangle_other	1.378
r_mcbond_it	1.126
r_mcbond_other	1.126
r_chiral_restr	0.097
r_bond_refined_d	0.011
r_gen_planes_refined	0.009
r_bond_other_d	0.005
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_sphericity_free
r_sphericity_bonded