Experiment: 2R6G

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	27% PEG 400, 500mM NaCl, 100mM Sodium Hepes pH 7.5, 10mM betaine hydrochloride, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.46	64.46

Symmetry
Space Group	P 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 300 mm CCD	Si(111) Double Crystal Monochromator. Adjustable focusing mirrors in K-B geometry	2007-03-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	1.0332	APS	23-ID-D

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	2.8	50	91.4	0.092	0.092	8.3	3.6	66520	66520

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	2.8	2.9	64.9		0.47	0.47	1.54	2.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	PDB ENTRIES 1Q12 and 1OMP	2.8	47.4	59288	58103	1185	83.76	0.24223	0.24164	0.2714	RANDOM	83.877

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]
3.95	3.16	5.32	-2.54	-2.06	-4.16

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.758
r_dihedral_angle_3_deg	16.378
r_dihedral_angle_4_deg	14.172
r_dihedral_angle_1_deg	4.468
r_angle_refined_deg	0.974
r_scangle_it	0.386
r_nbtor_refined	0.296
r_mcangle_it	0.257
r_scbond_it	0.228
r_nbd_refined	0.176

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.758
r_dihedral_angle_3_deg	16.378
r_dihedral_angle_4_deg	14.172
r_dihedral_angle_1_deg	4.468
r_angle_refined_deg	0.974
r_scangle_it	0.386
r_nbtor_refined	0.296
r_mcangle_it	0.257
r_scbond_it	0.228
r_nbd_refined	0.176
r_symmetry_vdw_refined	0.167
r_mcbond_it	0.143
r_xyhbond_nbd_refined	0.107
r_symmetry_hbond_refined	0.075
r_chiral_restr	0.064
r_bond_refined_d	0.006
r_gen_planes_refined	0.002
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

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	14628
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	85