5A6Z

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5A6Q	PDB ENTRY 5A6Q

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		22% PEG 8K 0.2M AMSO4 0.1M TRIS PH 8.5. PEG CONCENTRATION WAS INCREASED TO 30% FOR CRYOPROTECTION

Crystal Properties
Matthews coefficient	Solvent content
2.34	47.48

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	ADSC QUANTUM 315r		2014-04-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM30A		ESRF	BM30A

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	1.5	27.82	96.5	0.03	26.9	3.6		66333		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	1.5	1.53	72.4		0.15	5.6	2.7

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 5A6Q	1.5	27.82	62929	3384	96.36	0.13179	0.13056	0.15486	RANDOM	11.339

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]
-0.65		0.1			0.65

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	48.205
r_dihedral_angle_3_deg	10.855
r_dihedral_angle_1_deg	6.789
r_dihedral_angle_4_deg	3.288
r_angle_refined_deg	1.714
r_angle_other_deg	1.674
r_scbond_it	1.45
r_mcangle_it	1.109
r_mcbond_it	0.748
r_mcbond_other	0.748

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	48.205
r_dihedral_angle_3_deg	10.855
r_dihedral_angle_1_deg	6.789
r_dihedral_angle_4_deg	3.288
r_angle_refined_deg	1.714
r_angle_other_deg	1.674
r_scbond_it	1.45
r_mcangle_it	1.109
r_mcbond_it	0.748
r_mcbond_other	0.748
r_chiral_restr	0.095
r_bond_refined_d	0.015
r_bond_other_d	0.012
r_gen_planes_refined	0.01
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_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