3GZS

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4.43	293	NANODROP, 25.0% PEG 3000, 0.1M Sodium acetate pH 4.43, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.73

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	MARMOSAIC 325 mm CCD	Flat mirror, vertical and horizontal focusing mirrors	2009-01-28	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.91837, 0.97946, 0.97907	SSRL	BL12-2

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	2.09	29.63	93.2	0.041				57418		-3	37.054

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	2.09	2.16	77.9		0.403	2

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	2.09	29.63	57418	2934	97.27	0.158	0.156	0.198	RANDOM	51.818

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		0.3	-0.43		-0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.557
r_dihedral_angle_4_deg	11.981
r_dihedral_angle_3_deg	10.288
r_scangle_it	5.217
r_scbond_it	4.052
r_dihedral_angle_1_deg	3.357
r_mcangle_it	2.283
r_mcbond_it	1.598
r_angle_refined_deg	1.157
r_angle_other_deg	0.983

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.557
r_dihedral_angle_4_deg	11.981
r_dihedral_angle_3_deg	10.288
r_scangle_it	5.217
r_scbond_it	4.052
r_dihedral_angle_1_deg	3.357
r_mcangle_it	2.283
r_mcbond_it	1.598
r_angle_refined_deg	1.157
r_angle_other_deg	0.983
r_mcbond_other	0.401
r_symmetry_hbond_refined	0.218
r_nbd_refined	0.201
r_symmetry_vdw_other	0.199
r_nbtor_refined	0.181
r_symmetry_vdw_refined	0.181
r_nbd_other	0.17
r_xyhbond_nbd_refined	0.17
r_chiral_restr	0.087
r_nbtor_other	0.086
r_bond_refined_d	0.014
r_gen_planes_refined	0.007
r_bond_other_d	0.003
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	7734
Nucleic Acid Atoms
Solvent Atoms	503
Heterogen Atoms	64