Experiment: 1X88

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		Chain building into electron density map obtained from Solve using MAD

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.9	275	PEG3350, ammonium tartrate, potassium chloride, adenosine diphosphate, monastrol, sodium azide, PIPES, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 275K

Crystal Properties
Matthews coefficient	Solvent content
2.75	55.32

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 210		2003-12-12	M	MAD
2	1	x-ray	100	CCD	ADSC QUANTUM 210		2003-12-12	M	SINGLE WAVELENGTH

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.7	20	95.7		10	98099	93881	2	2	13.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.7	1.76	73.6			4.4

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 (Depositor)	R-Free (Depositor)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	Chain building into electron density map obtained from Solve using MAD	1.8	19.93	82941	80785	8076	97.4	0.205	0.203	0.203	0.225	RANDOM	23.6

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]
-1.12			-1.13		2.25

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	23.4
c_scangle_it	3.59
c_scbond_it	2.43
c_mcangle_it	2.17
c_mcbond_it	1.33
c_angle_deg	1.2
c_improper_angle_d	0.72
c_bond_d	0.005
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	23.4
c_scangle_it	3.59
c_scbond_it	2.43
c_mcangle_it	2.17
c_mcbond_it	1.33
c_angle_deg	1.2
c_improper_angle_d	0.72
c_bond_d	0.005
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