Experiment: 2WGI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1K4F	PDB ENTRY 1K4F

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		2.2 M AS, BUFFER BICINE 0.1 M PH 9 SOAKING 2.2 M AS, BUFFER MES 0.1 M PH 6

Crystal Properties
Matthews coefficient	Solvent content
2.68	53.7

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH	OSMIC MIRRORS	2005-03-18	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	2.79	46.57	99	0.12	15.1	6.9		14053			62.6

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	2.85	3	99.8		0.68	3	6.5

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 1K4F	2.85	13.65	13300	703	99.83	0.19492	0.19156	0.26227	RANDOM	20.2

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]
0.04			0.22		-0.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.939
r_dihedral_angle_3_deg	17.039
r_dihedral_angle_4_deg	13.275
r_dihedral_angle_1_deg	5.233
r_angle_refined_deg	1.49
r_scangle_it	1.154
r_scbond_it	0.597
r_mcangle_it	0.401
r_nbtor_refined	0.292
r_mcbond_it	0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.939
r_dihedral_angle_3_deg	17.039
r_dihedral_angle_4_deg	13.275
r_dihedral_angle_1_deg	5.233
r_angle_refined_deg	1.49
r_scangle_it	1.154
r_scbond_it	0.597
r_mcangle_it	0.401
r_nbtor_refined	0.292
r_mcbond_it	0.22
r_nbd_refined	0.193
r_symmetry_vdw_refined	0.171
r_symmetry_hbond_refined	0.148
r_xyhbond_nbd_refined	0.114
r_chiral_restr	0.072
r_bond_refined_d	0.012
r_gen_planes_refined	0.003
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