Experiment: 1PEE

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1EUO	PDB entry 1EUO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	1.6 M sodium citrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
1.94	36.5

Symmetry
Space Group	P 41 21 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	ADSC QUANTUM 315		2002-05-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.827	SSRL	BL11-1

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	1.5	34	74	0.054	0.057	26.2	4.1	19111	19111			12.2

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)
	1.5	1.55	43.4		0.125	0.125	1	1.84	2600

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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1EUO	1.5	34	19111	18110	967	71.03	0.1883	0.18831	0.18559	0.2398	RANDOM	20

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]
0.05			0.05		-0.1

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.17
r_scangle_it	4.068
r_scbond_it	2.775
r_mcangle_it	1.984
r_angle_refined_deg	1.917
r_sphericity_bonded	1.38
r_angle_other_deg	1.267
r_mcbond_it	1.216
r_symmetry_vdw_other	0.26
r_nbd_other	0.249

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	7.17
r_scangle_it	4.068
r_scbond_it	2.775
r_mcangle_it	1.984
r_angle_refined_deg	1.917
r_sphericity_bonded	1.38
r_angle_other_deg	1.267
r_mcbond_it	1.216
r_symmetry_vdw_other	0.26
r_nbd_other	0.249
r_nbd_refined	0.188
r_xyhbond_nbd_refined	0.175
r_symmetry_hbond_refined	0.149
r_symmetry_vdw_refined	0.147
r_chiral_restr	0.116
r_nbtor_other	0.086
r_bond_refined_d	0.02
r_gen_planes_refined	0.009
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free