Experiment: 2GAO

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		291	30% PEG8000, 0.2M ammonium sulfate, vapor diffusion, sitting drop, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.35	47.71

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	IMAGE PLATE	RIGAKU RAXIS		2006-03-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.5418

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	30	99.9	0.199	5	4.3		29052

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2	2.07		99.2		4

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	PDB Entry: 1F6B	2	30	29010	1470	99.227	0.226	0.2238	0.2694	thin shells	18.669

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]
0.914		0.138	-1.376		0.538

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.112
r_dihedral_angle_4_deg	18.716
r_dihedral_angle_3_deg	12.564
r_dihedral_angle_1_deg	4.935
r_mcangle_it	3.217
r_scangle_it	3.019
r_mcbond_it	2.71
r_scbond_it	2.218
r_angle_refined_deg	1.422
r_angle_other_deg	0.953

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.112
r_dihedral_angle_4_deg	18.716
r_dihedral_angle_3_deg	12.564
r_dihedral_angle_1_deg	4.935
r_mcangle_it	3.217
r_scangle_it	3.019
r_mcbond_it	2.71
r_scbond_it	2.218
r_angle_refined_deg	1.422
r_angle_other_deg	0.953
r_mcbond_other	0.605
r_symmetry_vdw_refined	0.261
r_symmetry_vdw_other	0.205
r_nbd_refined	0.2
r_nbd_other	0.187
r_nbtor_refined	0.173
r_xyhbond_nbd_refined	0.156
r_chiral_restr	0.083
r_nbtor_other	0.082
r_symmetry_hbond_refined	0.066
r_bond_refined_d	0.017
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001