Experiment: 5JRD

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5A4M	pdb 5a4m

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6	293	Peg 3350, 50 mM Bis-tris, 200 mM LiSO4, 150 mM NaCl

Crystal Properties
Matthews coefficient	Solvent content
2.28	46.1

Symmetry
Space Group	P 21 21 21

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 2M		2015-07-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I04-1	0.92	Diamond	I04-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.2	98.6	100	0.13	0.995	7.3	7.2		536585

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.2	1.22	99.5		1.6	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	pdb 5a4m	1.2	92.69	509698	26714	99.97	0.12171	0.12071	0.14052	RANDOM	15.85

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]
0.1			0.32		-0.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.262
r_sphericity_free	23.184
r_dihedral_angle_4_deg	17.563
r_dihedral_angle_3_deg	12.099
r_sphericity_bonded	7.659
r_dihedral_angle_1_deg	6.132
r_rigid_bond_restr	5.823
r_long_range_B_refined	2.853
r_long_range_B_other	2.558
r_scangle_other	2.256

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.262
r_sphericity_free	23.184
r_dihedral_angle_4_deg	17.563
r_dihedral_angle_3_deg	12.099
r_sphericity_bonded	7.659
r_dihedral_angle_1_deg	6.132
r_rigid_bond_restr	5.823
r_long_range_B_refined	2.853
r_long_range_B_other	2.558
r_scangle_other	2.256
r_scbond_it	2.026
r_scbond_other	1.996
r_angle_refined_deg	1.894
r_mcangle_it	1.411
r_mcangle_other	1.411
r_angle_other_deg	1.22
r_mcbond_other	1.14
r_mcbond_it	1.139
r_chiral_restr	0.115
r_bond_refined_d	0.019
r_gen_planes_refined	0.01
r_gen_planes_other	0.003
r_bond_other_d	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