1FBY

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOUR DIFFUSION, HANGING DROP and SITTING DROP with SEEDING	7	295	Sodium Formate, Propane 1,2 Diol, Glycerol, Tris, pH 7, VAPOUR DIFFUSION, HANGING DROP and SITTING DROP with SEEDING, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.2

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	180	CCD	MARRESEARCH		1999-04-26	M	SINGLE WAVELENGTH

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

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	2.25	15	98.9	0.045	22.7	3.9	87788	22453	2	2	46.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.25	2.35	95.5		0.23		3.9	963

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	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		THROUGHOUT	2.25	14.99	2	2	87788	20250	989	80.2	0.228	0.228	0.263	RANDOM	52

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]
2.92			11.71		-14.62

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	20.7
c_scangle_it	4.87
c_mcangle_it	3.5
c_scbond_it	3.42
c_mcbond_it	2.24
c_angle_deg	1.5
c_improper_angle_d	0.96
c_bond_d	0.011
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	20.7
c_scangle_it	4.87
c_mcangle_it	3.5
c_scbond_it	3.42
c_mcbond_it	2.24
c_angle_deg	1.5
c_improper_angle_d	0.96
c_bond_d	0.011
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot