Experiment: 2XWO

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, 20 MM SIALYLAMIDE, PH 8.0) WITH AN EQUIVOLUME OF RESERVOIR SOLUTION (100MM MES PH 6.0 28.5% PEG 6K, 2% (W/V) BENZAMIDINE HYDROCHLORIDE HYDRATE); 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	ADSC 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	1.54	29.06	100	0.12	11.9	7.3		47100		2.5	14.4

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	1.54	1.62	100		0.97	2.5	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	1.54	28.37	44650	2384	100	0.13287	0.13037	0.17891	RANDOM	14.015

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]
-0.28			-0.48		0.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.196
r_dihedral_angle_4_deg	14.963
r_dihedral_angle_3_deg	13.648
r_dihedral_angle_1_deg	5.703
r_scangle_it	5.469
r_scbond_it	3.778
r_mcangle_it	2.316
r_rigid_bond_restr	1.565
r_angle_refined_deg	1.555
r_mcbond_it	1.525

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.196
r_dihedral_angle_4_deg	14.963
r_dihedral_angle_3_deg	13.648
r_dihedral_angle_1_deg	5.703
r_scangle_it	5.469
r_scbond_it	3.778
r_mcangle_it	2.316
r_rigid_bond_restr	1.565
r_angle_refined_deg	1.555
r_mcbond_it	1.525
r_angle_other_deg	1.007
r_mcbond_other	0.558
r_chiral_restr	0.101
r_bond_refined_d	0.017
r_gen_planes_refined	0.008
r_bond_other_d	0.002
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