Experiment: 2WLC

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 TRIHYDRATE, PH 4.6, 1.0 M AMMONIUM PHOSPHATE MONOBASIC, 100 MM LITHIUM SULFATE MONOHYDRATE

Crystal Properties
Matthews coefficient	Solvent content
3.5	65

Symmetry
Space Group	F 41 3 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 315	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	1.95	40	100	0.09	68	46.9		25297		10

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	1.95		100		0.45	10.8	47.6

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	IN-HOUSE STRUCTURE	1.95	40	24017	1290	99.81	0.17421	0.17239	0.20885	RANDOM	11.03

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.957
r_dihedral_angle_4_deg	21.537
r_dihedral_angle_3_deg	12.647
r_dihedral_angle_1_deg	6.47
r_scangle_it	4.058
r_angle_other_deg	2.97
r_scbond_it	2.566
r_angle_refined_deg	1.536
r_mcangle_it	1.385
r_mcbond_it	0.692

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.957
r_dihedral_angle_4_deg	21.537
r_dihedral_angle_3_deg	12.647
r_dihedral_angle_1_deg	6.47
r_scangle_it	4.058
r_angle_other_deg	2.97
r_scbond_it	2.566
r_angle_refined_deg	1.536
r_mcangle_it	1.385
r_mcbond_it	0.692
r_mcbond_other	0.21
r_chiral_restr	0.097
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded