Experiment: 2WLD

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		IN-HOUSE STRUCTURE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.6		100 MM SODIUM ACETATE, PH 4.6, 2.25 M AMMONIUM ACETATE

Crystal Properties
Matthews coefficient	Solvent content
2.7	54

Symmetry
Space Group	P 2 2 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 QUANTUM 315r	MIRRORS	2007-10-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2		ALS	8.2.2

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	2.2	40	100	0.05	42.8	8.1		39235		6

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	2.2	2.28	100		0.27	6.5	8.2

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	IN-HOUSE STRUCTURE	2.2	40	37262	1972	99.9	0.187	0.185	0.234	RANDOM	16.881

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]
1.07			-0.43		-0.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.937
r_dihedral_angle_4_deg	15.472
r_dihedral_angle_3_deg	15.009
r_dihedral_angle_1_deg	6.458
r_scangle_it	2.85
r_scbond_it	1.776
r_angle_refined_deg	1.329
r_angle_other_deg	1.052
r_mcangle_it	1.027
r_mcbond_it	0.544

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.937
r_dihedral_angle_4_deg	15.472
r_dihedral_angle_3_deg	15.009
r_dihedral_angle_1_deg	6.458
r_scangle_it	2.85
r_scbond_it	1.776
r_angle_refined_deg	1.329
r_angle_other_deg	1.052
r_mcangle_it	1.027
r_mcbond_it	0.544
r_mcbond_other	0.146
r_chiral_restr	0.078
r_bond_refined_d	0.012
r_gen_planes_refined	0.004
r_gen_planes_other	0.001
r_bond_other_d
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded