2AGS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2A75	pdb entry 2A75

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	PEG 8000, ammonium sulfate, sodium cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.7	53.4

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 4	toroidal mirror	2005-02-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2	0.933	ESRF	ID14-2

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	1.7	35	98.5	0.066	0.066	8.2	3.4	81374	81374	1	1

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)
	1.7	1.79	93.8	93.8	0.247	0.247	2.8	2.9	11177

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	pdb entry 2A75	1.7	35	81374	81306	4074	98.27	0.156	0.154	0.154	0.189	RANDOM	12.827

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]
0.72			-0.34		-0.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.627
r_dihedral_angle_4_deg	13.23
r_dihedral_angle_3_deg	11.818
r_dihedral_angle_1_deg	7.247
r_scangle_it	3.527
r_scbond_it	2.554
r_angle_refined_deg	1.673
r_mcangle_it	1.58
r_mcbond_it	1.335
r_angle_other_deg	0.829

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.627
r_dihedral_angle_4_deg	13.23
r_dihedral_angle_3_deg	11.818
r_dihedral_angle_1_deg	7.247
r_scangle_it	3.527
r_scbond_it	2.554
r_angle_refined_deg	1.673
r_mcangle_it	1.58
r_mcbond_it	1.335
r_angle_other_deg	0.829
r_mcbond_other	0.288
r_symmetry_vdw_other	0.223
r_nbd_refined	0.208
r_nbd_other	0.201
r_nbtor_refined	0.184
r_xyhbond_nbd_refined	0.155
r_symmetry_hbond_refined	0.136
r_chiral_restr	0.101
r_nbtor_other	0.088
r_symmetry_vdw_refined	0.083
r_bond_refined_d	0.017
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001