3O6H

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4	277	18% PEG 4000, 100mM Sodium Cacodylate pH 4.0, 50mM Lithium Sulphate, 5% Glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.7

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV++		2006-09-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	1.54178

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	43.73	94.7	0.086	9.8	5.17	15217	15217	2	2	34.7

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	2.18	91.4		0.332	4	5.28	1441

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.1	43.73	14467	14467	750	94.64	0.21943	0.21943	0.21714	0.26295	RANDOM	23.599

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]
-0.81			1.69		-0.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.651
r_dihedral_angle_4_deg	19.169
r_dihedral_angle_3_deg	14.748
r_dihedral_angle_1_deg	5.85
r_scangle_it	2.955
r_scbond_it	2.233
r_angle_refined_deg	1.366
r_mcbond_it	1.333
r_mcangle_it	1.201
r_angle_other_deg	1.167

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.651
r_dihedral_angle_4_deg	19.169
r_dihedral_angle_3_deg	14.748
r_dihedral_angle_1_deg	5.85
r_scangle_it	2.955
r_scbond_it	2.233
r_angle_refined_deg	1.366
r_mcbond_it	1.333
r_mcangle_it	1.201
r_angle_other_deg	1.167
r_symmetry_vdw_other	0.271
r_nbd_refined	0.196
r_nbd_other	0.191
r_xyhbond_nbd_refined	0.188
r_symmetry_vdw_refined	0.188
r_nbtor_refined	0.173
r_symmetry_hbond_refined	0.17
r_mcbond_other	0.15
r_chiral_restr	0.114
r_nbtor_other	0.086
r_bond_refined_d	0.013
r_bond_other_d	0.006
r_gen_planes_refined	0.004
r_gen_planes_other	0.001