1VA6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	PEG 2000MME, MgCl2, Tris-HCl buffer, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.78	55.39

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	MARRESEARCH		2003-02-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL41XU	1.000	SPring-8	BL41XU

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	2.1	48.8	97.2	0.084	14.8	4.8	73644	73622

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)
	2.1	2.15	96.3		0.379	3.5	4.8

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	1V4G	2.1	40	69912	3702	97.02	0.2	0.2	0.225	RANDOM	27.31

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]
-2.5		-2.32	0.64		0.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.009
r_mcangle_it	4.422
r_scangle_it	4.374
r_angle_other_deg	3.658
r_scbond_it	3.096
r_mcbond_it	3.073
r_angle_refined_deg	1.344
r_symmetry_vdw_other	0.351
r_nbd_other	0.29
r_nbd_refined	0.215

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.009
r_mcangle_it	4.422
r_scangle_it	4.374
r_angle_other_deg	3.658
r_scbond_it	3.096
r_mcbond_it	3.073
r_angle_refined_deg	1.344
r_symmetry_vdw_other	0.351
r_nbd_other	0.29
r_nbd_refined	0.215
r_symmetry_hbond_refined	0.199
r_xyhbond_nbd_refined	0.198
r_symmetry_vdw_refined	0.196
r_metal_ion_refined	0.15
r_nbtor_other	0.116
r_chiral_restr	0.082
r_bond_refined_d	0.018
r_gen_planes_other	0.008
r_gen_planes_refined	0.006
r_bond_other_d
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded