2R9V

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.21	277	NANODROP, 1.3% PEG 6000, 0.1M Citric acid pH 4.21, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
4.48	72.54

Symmetry
Space Group	P 41 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	CCD	ADSC QUANTUM 315		2007-08-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	0.97960	ALS	8.2.2

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	48.679	99.8	0.143	11.44	7.17		62330		-3	27.14

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)
1	2.1	2.19	99.8		0.897	2	7.29

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	SAD	THROUGHOUT	2.1	48.679	62319	3176	99.77	0.182	0.18	0.215	RANDOM	29.378

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]
1.62			1.62		-3.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.171
r_dihedral_angle_4_deg	18.325
r_dihedral_angle_3_deg	13.231
r_scangle_it	5.39
r_dihedral_angle_1_deg	4.831
r_scbond_it	4.311
r_mcangle_it	3.365
r_mcbond_it	2.401
r_angle_refined_deg	1.644
r_angle_other_deg	0.978

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.171
r_dihedral_angle_4_deg	18.325
r_dihedral_angle_3_deg	13.231
r_scangle_it	5.39
r_dihedral_angle_1_deg	4.831
r_scbond_it	4.311
r_mcangle_it	3.365
r_mcbond_it	2.401
r_angle_refined_deg	1.644
r_angle_other_deg	0.978
r_mcbond_other	0.521
r_symmetry_vdw_refined	0.31
r_symmetry_vdw_other	0.285
r_nbd_refined	0.22
r_nbd_other	0.201
r_symmetry_hbond_refined	0.196
r_nbtor_refined	0.18
r_xyhbond_nbd_refined	0.156
r_chiral_restr	0.099
r_nbtor_other	0.088
r_bond_refined_d	0.017
r_metal_ion_refined	0.009
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3802
Nucleic Acid Atoms
Solvent Atoms	465
Heterogen Atoms	46