Experiment: 2WES

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2AQJ	PDB ENTRY 2AQJ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.2		0.05MM SODIUM CACODYLATE BUFFER, PH 6.2 1.4M LI2SO4, 0.01M MGCL2

Crystal Properties
Matthews coefficient	Solvent content
3.18	61.35

Symmetry
Space Group	P 43 21 2

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 CCD			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02		Diamond	I02

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	2.5	50	99	0.07	43.6	9.6		103328		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	2.5	2.54	99.9		0.35	6	9.4

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 2AQJ	2.5	48.25	98115	5181	99.85	0.19524	0.19344	0.22972	RANDOM	37.889

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]
-1.14			-1.14		2.28

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.947
r_dihedral_angle_4_deg	20.38
r_dihedral_angle_3_deg	13.824
r_dihedral_angle_1_deg	6.69
r_scangle_it	4.034
r_scbond_it	2.324
r_mcangle_it	1.508
r_angle_refined_deg	1.317
r_mcbond_it	0.728
r_chiral_restr	0.092

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.947
r_dihedral_angle_4_deg	20.38
r_dihedral_angle_3_deg	13.824
r_dihedral_angle_1_deg	6.69
r_scangle_it	4.034
r_scbond_it	2.324
r_mcangle_it	1.508
r_angle_refined_deg	1.317
r_mcbond_it	0.728
r_chiral_restr	0.092
r_bond_refined_d	0.012
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded