Experiment: 4D5A

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4CI7	PDB ENTRY 4CI7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		0.18 M NACL, 90 MM TRIS PH 8.0, 18% PEG 6000, 0.02% W/V 1,4-DIAMINOBUTANE, 0.02% W/V CYSTAMINE DIHYDROCHLORIDE, 0.02% W/V DILOXANIDE FUROATE, 0.02% W/V SARCOSINE, 0.02% W/V SPERMINE, 2MM SODIUM HEPES PH 6.8

Crystal Properties
Matthews coefficient	Solvent content
2.63	53.32

Symmetry
Space Group	P 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		2014-01-31	M	SINGLE WAVELENGTH

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

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	1.6	47.3	90.8	0.09	6.8	2.8		110175		1

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	1.6	1.63	49.9		0.47	2.1	2.5

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 4CI7	1.6	71.38	104911	5261	90.8	0.18252	0.18112	0.21055	RANDOM	15.346

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]
-1.33	-0.17	0.15	1.46	-0.53	-0.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.291
r_dihedral_angle_4_deg	15.069
r_dihedral_angle_3_deg	12.45
r_dihedral_angle_1_deg	6.073
r_mcangle_it	1.552
r_angle_refined_deg	1.274
r_scbond_it	1.062
r_mcbond_it	0.899
r_mcbond_other	0.895
r_angle_other_deg	0.734

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.291
r_dihedral_angle_4_deg	15.069
r_dihedral_angle_3_deg	12.45
r_dihedral_angle_1_deg	6.073
r_mcangle_it	1.552
r_angle_refined_deg	1.274
r_scbond_it	1.062
r_mcbond_it	0.899
r_mcbond_other	0.895
r_angle_other_deg	0.734
r_chiral_restr	0.078
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_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