Experiment: 2XWK

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2V4C	PDB ENTRY 2V4C

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7	277	35 MG/ML SIAP (IN 20 MM HEPES, 10 MM NACL, 15 MM NEU5AC, PH 8.0) AND EQUAL VOLUME OF RESERVOIR SOLUTION (100MM MES PH 6.0 28.5% PEG 6K,100MM SODIUM MALONATE (PH 7.0)); TEMPERATURE 277K

Crystal Properties
Matthews coefficient	Solvent content
2.2	45

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	CCD	MARMOSAIC 225 mm CCD		2009-10-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-2		ESRF	ID23-2

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	1.49	28.36	100	0.11	13.8	7.3		51332		4	11.6

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	1.49	1.57	100		0.61	4.2	7.3

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 2V4C	1.49	28.36	48757	2575	100	0.11248	0.10973	0.16357	RANDOM	11.529

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]
0.05			-0.46		0.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.617
r_dihedral_angle_3_deg	12.341
r_dihedral_angle_4_deg	9.299
r_scangle_it	9.04
r_scbond_it	7.017
r_dihedral_angle_1_deg	5.622
r_mcangle_it	4.253
r_rigid_bond_restr	3.489
r_mcbond_it	3.392
r_mcbond_other	1.453

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.617
r_dihedral_angle_3_deg	12.341
r_dihedral_angle_4_deg	9.299
r_scangle_it	9.04
r_scbond_it	7.017
r_dihedral_angle_1_deg	5.622
r_mcangle_it	4.253
r_rigid_bond_restr	3.489
r_mcbond_it	3.392
r_mcbond_other	1.453
r_angle_refined_deg	1.452
r_angle_other_deg	0.955
r_chiral_restr	0.095
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
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_sphericity_free
r_sphericity_bonded