3NGC

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5	293	20mM Sodium phosphate; 4M sodium formiate, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.81	67.68

Symmetry
Space Group	P 4 3 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	MAR CCD 165 mm	MIRROR	2003-03-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6		MPG/DESY, HAMBURG	BW6

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	2.25	20	98.5	0.112	10	3		34405		2	34.45

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	2.25	2.33	97.1		0.725	2	3

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.25	12.22	33487	32985	1735	98.5	0.192	0.191	0.227	RANDOM	31.4

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.322
r_dihedral_angle_4_deg	19.058
r_dihedral_angle_3_deg	16.529
r_dihedral_angle_1_deg	7.046
r_scangle_it	6.053
r_scbond_it	4.097
r_mcangle_it	2.276
r_angle_refined_deg	2.203
r_mcbond_it	1.537
r_symmetry_vdw_refined	0.367

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.322
r_dihedral_angle_4_deg	19.058
r_dihedral_angle_3_deg	16.529
r_dihedral_angle_1_deg	7.046
r_scangle_it	6.053
r_scbond_it	4.097
r_mcangle_it	2.276
r_angle_refined_deg	2.203
r_mcbond_it	1.537
r_symmetry_vdw_refined	0.367
r_nbtor_refined	0.33
r_symmetry_hbond_refined	0.237
r_nbd_refined	0.232
r_xyhbond_nbd_refined	0.185
r_chiral_restr	0.154
r_bond_refined_d	0.027
r_gen_planes_refined	0.013
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded