2YQB

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		20MM MES PH 6.5, 20% PEG3350, 0.2M SODIUM CITRATE, 200 MM NACL

Crystal Properties
Matthews coefficient	Solvent content
2.78	56

Symmetry
Space Group	H 3

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	MIRRORS	2012-10-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I24		Diamond	I24

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	1.41	18.08	99.9	0.09	9.5	4.6		102529			9.7

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	1.41	1.48	100		0.59	2.3	4.6

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 4AWW	1.41	18.07	97401	5122	100	0.11342	0.11163	0.14693	RANDOM	8.983

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]
-0.09	-0.04		-0.09		0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.923
r_dihedral_angle_4_deg	19.776
r_dihedral_angle_3_deg	12.143
r_dihedral_angle_1_deg	6.669
r_scangle_it	5.069
r_scbond_it	3.563
r_mcangle_it	2.29
r_angle_refined_deg	1.607
r_mcbond_it	1.573
r_rigid_bond_restr	1.452

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.923
r_dihedral_angle_4_deg	19.776
r_dihedral_angle_3_deg	12.143
r_dihedral_angle_1_deg	6.669
r_scangle_it	5.069
r_scbond_it	3.563
r_mcangle_it	2.29
r_angle_refined_deg	1.607
r_mcbond_it	1.573
r_rigid_bond_restr	1.452
r_angle_other_deg	0.951
r_mcbond_other	0.549
r_chiral_restr	0.097
r_bond_refined_d	0.016
r_gen_planes_refined	0.009
r_gen_planes_other	0.002
r_bond_other_d	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_other
r_long_range_B_refined
r_long_range_B_other
r_sphericity_free
r_sphericity_bonded