2AX3

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	6.5	277	1.6M NaCl, 0.1M Cacodylate, pH 6.5, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.29

Symmetry
Space Group	I 4 2 2

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	double crystal monochromator	2005-02-28	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.979245, 0.979078, 0.891940	SSRL	BL9-2

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	2.26	28.89	99.9	0.111	0.111	6.2	6.9		27157

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	2.26	2.38		100	0.66	0.66	1.2	6.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	2.27	28.89	25250	1349	99.35	0.162	0.159	0.218	RANDOM	37.09

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]
-0.27			-0.27		0.54

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.94
r_dihedral_angle_4_deg	17.546
r_dihedral_angle_3_deg	14.59
r_scangle_it	7.842
r_dihedral_angle_1_deg	6.374
r_scbond_it	5.97
r_mcangle_it	3.12
r_mcbond_it	2.183
r_angle_refined_deg	1.572
r_angle_other_deg	0.806

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.94
r_dihedral_angle_4_deg	17.546
r_dihedral_angle_3_deg	14.59
r_scangle_it	7.842
r_dihedral_angle_1_deg	6.374
r_scbond_it	5.97
r_mcangle_it	3.12
r_mcbond_it	2.183
r_angle_refined_deg	1.572
r_angle_other_deg	0.806
r_mcbond_other	0.524
r_symmetry_vdw_other	0.256
r_nbd_refined	0.208
r_nbtor_refined	0.183
r_nbd_other	0.174
r_xyhbond_nbd_refined	0.166
r_symmetry_hbond_refined	0.16
r_symmetry_vdw_refined	0.146
r_nbtor_other	0.088
r_chiral_restr	0.086
r_bond_refined_d	0.018
r_gen_planes_refined	0.006
r_bond_other_d	0.003
r_gen_planes_other	0.001