3BDD

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.2	277	NANODROP, 0.2M NaCl, 20.0% PEG 8000, 0.1M Phosphate Citrate pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.18

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	ADSC QUANTUM 315		2007-08-30	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	1.0000, 0.9798	ALS	8.2.2

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	2.2	15.895	95.6	0.066	0.066	7.9	1.9		31068			37.26

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	2.2	2.32	97.1		0.417	0.417	1.7	1.9	4574

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	2.2	15.895	31066	1581	95.45	0.225	0.223	0.275	RANDOM	39.499

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]
0.51		0.16	-0.35		-0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.684
r_dihedral_angle_3_deg	10.745
r_dihedral_angle_4_deg	10.545
r_scangle_it	4.372
r_dihedral_angle_1_deg	3.131
r_scbond_it	3.07
r_angle_refined_deg	1.411
r_mcangle_it	1.288
r_angle_other_deg	1.275
r_mcbond_it	0.977

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.684
r_dihedral_angle_3_deg	10.745
r_dihedral_angle_4_deg	10.545
r_scangle_it	4.372
r_dihedral_angle_1_deg	3.131
r_scbond_it	3.07
r_angle_refined_deg	1.411
r_mcangle_it	1.288
r_angle_other_deg	1.275
r_mcbond_it	0.977
r_mcbond_other	0.199
r_nbd_refined	0.15
r_nbtor_refined	0.133
r_symmetry_vdw_other	0.13
r_nbd_other	0.111
r_xyhbond_nbd_refined	0.084
r_chiral_restr	0.081
r_nbtor_other	0.071
r_symmetry_hbond_refined	0.057
r_symmetry_vdw_refined	0.055
r_bond_refined_d	0.012
r_gen_planes_refined	0.003
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4333
Nucleic Acid Atoms
Solvent Atoms	224
Heterogen Atoms	34