2WYF

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4		15% PEG 6000, 1M LITHIUM CHLORIDE, 100MM CITRIC ACID PH 4.0

Crystal Properties
Matthews coefficient	Solvent content
1.98	37.54

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		2008-03-07	M	SINGLE WAVELENGTH

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

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	2.4	37.11	99.2	0.11	8.5	3.1		32401		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	2.4	2.53	99.8		0.35	3.1	3.1

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 1OKO	2.4	89.8	32401	1718	99.06	0.1704	0.16574	0.25891	RANDOM	13.294

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]
-0.09		-0.24	0.69		-0.7

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.495
r_dihedral_angle_3_deg	14.582
r_dihedral_angle_4_deg	9.08
r_dihedral_angle_1_deg	6.562
r_scangle_it	2.524
r_scbond_it	1.659
r_angle_refined_deg	1.581
r_mcangle_it	1.172
r_mcbond_it	0.725
r_nbtor_refined	0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.495
r_dihedral_angle_3_deg	14.582
r_dihedral_angle_4_deg	9.08
r_dihedral_angle_1_deg	6.562
r_scangle_it	2.524
r_scbond_it	1.659
r_angle_refined_deg	1.581
r_mcangle_it	1.172
r_mcbond_it	0.725
r_nbtor_refined	0.31
r_symmetry_vdw_refined	0.239
r_nbd_refined	0.21
r_xyhbond_nbd_refined	0.154
r_symmetry_hbond_refined	0.145
r_chiral_restr	0.106
r_metal_ion_refined	0.104
r_bond_refined_d	0.015
r_gen_planes_refined	0.005
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_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