Experiment: 4D4D

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		PREVIOUSLY SOLVED NATIVE APO STRUCTURE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		0.1 M AMMONIUM NITRATE, PH 6.5, 20% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.8

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 6M		2013-05-22	M	SINGLE WAVELENGTH

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

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	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	1.4	44.2	99.5	0.06	16.2	8.2		146171		-3.7	13

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	1.4	1.42	97.9		0.77	2.6	8.1

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	PREVIOUSLY SOLVED NATIVE APO STRUCTURE	1.4	66.01	138951	7132	99.47	0.11427	0.11286	0.14188	RANDOM	18.069

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]
-0.16			-0.11		0.27

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	44.72
r_dihedral_angle_2_deg	37.711
r_dihedral_angle_4_deg	24.647
r_dihedral_angle_3_deg	11.637
r_sphericity_bonded	11.471
r_dihedral_angle_1_deg	5.27
r_long_range_B_refined	5.001
r_long_range_B_other	3.82
r_scangle_other	2.878
r_scbond_it	2.479

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	44.72
r_dihedral_angle_2_deg	37.711
r_dihedral_angle_4_deg	24.647
r_dihedral_angle_3_deg	11.637
r_sphericity_bonded	11.471
r_dihedral_angle_1_deg	5.27
r_long_range_B_refined	5.001
r_long_range_B_other	3.82
r_scangle_other	2.878
r_scbond_it	2.479
r_scbond_other	2.473
r_rigid_bond_restr	2.123
r_mcangle_it	1.875
r_mcangle_other	1.875
r_mcbond_it	1.552
r_mcbond_other	1.552
r_angle_refined_deg	1.292
r_angle_other_deg	0.863
r_chiral_restr	0.087
r_bond_refined_d	0.009
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001
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