3T44

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1IGS	PDB entry 1IGS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5	298	0.1M Sodium acetate trihydrate, 2.0 ammonium sulfate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
1.92	35.86

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 QUANTUM 315	mirrors	2009-08-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9771	APS	19-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.6	50	99.8	0.112	0.112	10	7.1	28784	28784			14.5

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.6	1.63	100		0.454	0.454	5.48	7.2	1390

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 1IGS	1.6	26.61	28717	1464	98.68	0.1505	0.1482	0.195	RANDOM	20.7094

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]
0.1			-0.04		-0.07

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.822
r_dihedral_angle_4_deg	16.761
r_dihedral_angle_3_deg	11.33
r_dihedral_angle_1_deg	4.859
r_scangle_it	3.607
r_scbond_it	2.519
r_mcangle_it	1.516
r_angle_refined_deg	1.287
r_mcbond_it	1.026
r_angle_other_deg	0.889

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.822
r_dihedral_angle_4_deg	16.761
r_dihedral_angle_3_deg	11.33
r_dihedral_angle_1_deg	4.859
r_scangle_it	3.607
r_scbond_it	2.519
r_mcangle_it	1.516
r_angle_refined_deg	1.287
r_mcbond_it	1.026
r_angle_other_deg	0.889
r_mcbond_other	0.406
r_symmetry_vdw_other	0.241
r_nbd_refined	0.216
r_nbd_other	0.207
r_nbtor_refined	0.171
r_symmetry_vdw_refined	0.155
r_symmetry_hbond_refined	0.154
r_xyhbond_nbd_refined	0.144
r_nbtor_other	0.095
r_chiral_restr	0.071
r_bond_refined_d	0.01
r_gen_planes_refined	0.005
r_bond_other_d	0.002
r_gen_planes_other	0.001