Experiment: 1WA3

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1EUA	PDB ENTRY 1EUA

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		0.075M SODIUM ACETATE, 0.1M AMMONIUM SULPHATE, 28%W/V PEG4000, pH 4.60

Crystal Properties
Matthews coefficient	Solvent content
2	38.5

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 CCD	TOROIDAL MIRROR	2002-03-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.9	32.97	94.3	0.07		4		309752		1.5

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	1.9	2	94.3		0.3		3.9

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 1EUA	1.9	32.44	73594	3900	94	0.195	0.193	0.239	RANDOM	14.67

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]
0.02			0.04		-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.805
r_dihedral_angle_4_deg	18.371
r_dihedral_angle_3_deg	18.334
r_dihedral_angle_1_deg	5.244
r_scangle_it	4.493
r_scbond_it	2.775
r_angle_refined_deg	1.606
r_mcangle_it	1.599
r_mcbond_it	1.112
r_symmetry_hbond_refined	0.395

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.805
r_dihedral_angle_4_deg	18.371
r_dihedral_angle_3_deg	18.334
r_dihedral_angle_1_deg	5.244
r_scangle_it	4.493
r_scbond_it	2.775
r_angle_refined_deg	1.606
r_mcangle_it	1.599
r_mcbond_it	1.112
r_symmetry_hbond_refined	0.395
r_nbtor_refined	0.309
r_symmetry_vdw_refined	0.256
r_nbd_refined	0.214
r_chiral_restr	0.143
r_xyhbond_nbd_refined	0.131
r_bond_refined_d	0.015
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
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