Experiment: 4D3G

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3M05	PDB ENTRY 3M05

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		200 MM NA MALONATE PH=4.6 AND 20% PEG3350

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.61

Symmetry
Space Group	P 3 2 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		2013-10-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SOLEIL BEAMLINE PROXIMA 1		SOLEIL	PROXIMA 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	3	49.12	100	0.11	27.2	38.2		2672		7.9

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	3	3.16	100		0.56	7.9	38.7

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 ENTRY 3M05	3	49.18	2536	134	99.78	0.24849	0.24575	0.29267	RANDOM	82.885

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]
-2.47	-1.23		-2.47		8.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.527
r_dihedral_angle_4_deg	20.604
r_dihedral_angle_3_deg	17.49
r_dihedral_angle_1_deg	4.863
r_mcangle_it	4.363
r_scbond_it	3.602
r_mcbond_it	2.682
r_mcbond_other	2.674
r_angle_refined_deg	1.073
r_angle_other_deg	0.707

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.527
r_dihedral_angle_4_deg	20.604
r_dihedral_angle_3_deg	17.49
r_dihedral_angle_1_deg	4.863
r_mcangle_it	4.363
r_scbond_it	3.602
r_mcbond_it	2.682
r_mcbond_other	2.674
r_angle_refined_deg	1.073
r_angle_other_deg	0.707
r_chiral_restr	0.054
r_bond_refined_d	0.01
r_gen_planes_refined	0.003
r_bond_other_d	0.002
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded