1Q82

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.8		PEG 6K, KCl, NACl, MgCl2, NH4Cl, Etheylen Glycol, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 100K

Crystal Properties
Matthews coefficient	Solvent content
3.18	61.32

Symmetry
Space Group	C 2 2 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	CUSTOM-MADE		2002-06-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	1.0	APS	19-ID

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1JJ2	2.98	20	370678	341067	3347	91.7	0.207	0.207	0.251	RANDOM conserved from JJ2	54.9

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]
9.9			-3.46		-6.44

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	15.7
c_scangle_it	1.94
c_mcangle_it	1.8
c_improper_angle_d	1.54
c_angle_deg	1.3
c_scbond_it	1.2
c_mcbond_it	1.01
c_bond_d	0.008
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	15.7
c_scangle_it	1.94
c_mcangle_it	1.8
c_improper_angle_d	1.54
c_angle_deg	1.3
c_scbond_it	1.2
c_mcbond_it	1.01
c_bond_d	0.008
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