3GZA

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.2	277	0.200M sodium citrate, 20.00% PEG-3350, No Buffer pH 8.2, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.55	51.72

Symmetry
Space Group	C 1 2 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 focusing)	2009-02-18	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.91837,0.97828,0.97916	SSRL	BL11-1

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	1.6	28.072	99.7	0.074	0.074	6.547	3		133836			16.908

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	1.6	1.64	100		0.365	0.365	2	2.9	9900

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	1.6	28.072	133835	6726	99.65	0.14	0.139	0.168	RANDOM	28.212

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]
0.24		-1.1	0.35		-1.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.928
r_dihedral_angle_4_deg	15.135
r_dihedral_angle_3_deg	10.606
r_dihedral_angle_1_deg	4.657
r_scangle_it	3.155
r_scbond_it	2.101
r_angle_refined_deg	1.738
r_mcangle_it	1.291
r_angle_other_deg	1.283
r_mcbond_it	0.803

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.928
r_dihedral_angle_4_deg	15.135
r_dihedral_angle_3_deg	10.606
r_dihedral_angle_1_deg	4.657
r_scangle_it	3.155
r_scbond_it	2.101
r_angle_refined_deg	1.738
r_mcangle_it	1.291
r_angle_other_deg	1.283
r_mcbond_it	0.803
r_mcbond_other	0.266
r_symmetry_hbond_refined	0.237
r_symmetry_vdw_other	0.213
r_nbd_refined	0.211
r_nbd_other	0.197
r_nbtor_refined	0.185
r_xyhbond_nbd_refined	0.184
r_metal_ion_refined	0.131
r_chiral_restr	0.11
r_nbtor_other	0.093
r_symmetry_vdw_refined	0.078
r_xyhbond_nbd_other	0.046
r_bond_refined_d	0.015
r_gen_planes_refined	0.008
r_bond_other_d	0.003
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6906
Nucleic Acid Atoms
Solvent Atoms	1234
Heterogen Atoms	58