Experiment: 5IQD

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	296	80-120mM MgCl2, 8% glycerol, 10% PEG 3350, 100mM HEPES pH 7.5

Crystal Properties
Matthews coefficient	Solvent content
2.87	56.42

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	CCD	RAYONIX MX-300	ACCEL/BRUKER double crystal monochromator (DCM), featuring indirectly cryo-cooled first crystal and sagittally focusing second crystal	2013-11-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CLSI BEAMLINE 08ID-1	0.9795	CLSI	08ID-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	2.1	90.26	99.7	0.095	0.127	0.995	8	4.1		92940			37.3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.1	2.14	95.2		1.187	1	3.2

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	FOURIER SYNTHESIS	THROUGHOUT	5BYL	2.2	90.26	77029	4078	99.91	0.16434	0.16234	0.20214	RANDOM	46.315

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]
-0.42		-0.58	1.05		-0.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.266
r_dihedral_angle_3_deg	13.859
r_dihedral_angle_4_deg	13.082
r_long_range_B_refined	9.41
r_long_range_B_other	9.387
r_dihedral_angle_1_deg	5.844
r_scangle_other	4.531
r_mcangle_it	3.024
r_mcangle_other	3.024
r_scbond_it	2.849

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.266
r_dihedral_angle_3_deg	13.859
r_dihedral_angle_4_deg	13.082
r_long_range_B_refined	9.41
r_long_range_B_other	9.387
r_dihedral_angle_1_deg	5.844
r_scangle_other	4.531
r_mcangle_it	3.024
r_mcangle_other	3.024
r_scbond_it	2.849
r_scbond_other	2.848
r_mcbond_it	1.976
r_mcbond_other	1.975
r_angle_refined_deg	1.639
r_angle_other_deg	1.358
r_chiral_restr	0.101
r_bond_refined_d	0.016
r_gen_planes_refined	0.01
r_bond_other_d	0.009
r_gen_planes_other	0.007
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