Experiment: 2IC6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	0.2 M ammonium acetate, 0.1 M sodium acetate, 30% polyethylene glycol (PEG) 4000, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.01	38.78

Symmetry
Space Group	P 21 21 21

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	Bent conical Si-mirror (Rh coating)	2005-10-30	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD	Adjustable focusing mirrors in K-B geometry	2005-12-15	M	MAD
3	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
1,2	1.15	10	99.9	0.051	0.051	27.4	5.8	50803	50773	2	2	9

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)
	1.15	1.17	99.8		0.238	0.238	6.6	4.3	2516

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.15	10	50694	50689	2572	99.86	0.156	0.156	0.154	0.177	RANDOM	10.85

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]
0.56			1.11		-1.67

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.279
r_dihedral_angle_4_deg	19.452
r_dihedral_angle_3_deg	13.409
r_sphericity_free	11.281
r_scangle_it	6.378
r_sphericity_bonded	5.689
r_scbond_it	4.655
r_dihedral_angle_1_deg	3.096
r_mcangle_it	2.892
r_mcbond_it	2.658

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.279
r_dihedral_angle_4_deg	19.452
r_dihedral_angle_3_deg	13.409
r_sphericity_free	11.281
r_scangle_it	6.378
r_sphericity_bonded	5.689
r_scbond_it	4.655
r_dihedral_angle_1_deg	3.096
r_mcangle_it	2.892
r_mcbond_it	2.658
r_rigid_bond_restr	2.347
r_angle_refined_deg	1.884
r_angle_other_deg	1.221
r_mcbond_other	0.973
r_symmetry_vdw_other	0.292
r_nbd_refined	0.265
r_symmetry_vdw_refined	0.254
r_chiral_restr	0.222
r_symmetry_hbond_refined	0.208
r_nbd_other	0.2
r_nbtor_refined	0.177
r_xyhbond_nbd_refined	0.172
r_nbtor_other	0.095
r_bond_refined_d	0.021
r_gen_planes_refined	0.008
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1184
Nucleic Acid Atoms
Solvent Atoms	245
Heterogen Atoms