Experiment: 4D3H

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4DRG	PDB ENTRY 4DRG

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

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.69

Symmetry
Space Group	I 1 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		2014-09-28	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	2	42.35	99.2	0.08	9.6	3.5		23649		2

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	2.05	99.8		0.45	2.9	3.5

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 4DRG	2	53.75	22328	1315	98.85	0.19056	0.18805	0.23176	RANDOM	25.963

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]
0.19		-0.12	0.82		-0.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.999
r_dihedral_angle_4_deg	18.687
r_dihedral_angle_3_deg	13.776
r_dihedral_angle_1_deg	5.758
r_mcangle_it	2.599
r_scbond_it	2.396
r_angle_refined_deg	1.823
r_mcbond_it	1.648
r_mcbond_other	1.648
r_angle_other_deg	1.312

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.999
r_dihedral_angle_4_deg	18.687
r_dihedral_angle_3_deg	13.776
r_dihedral_angle_1_deg	5.758
r_mcangle_it	2.599
r_scbond_it	2.396
r_angle_refined_deg	1.823
r_mcbond_it	1.648
r_mcbond_other	1.648
r_angle_other_deg	1.312
r_chiral_restr	0.102
r_bond_refined_d	0.014
r_gen_planes_refined	0.008
r_bond_other_d	0.006
r_gen_planes_other	0.004
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