Experiment: 1BC2

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.5		HANGING DROP METHOD. PROTEIN WAS DISSOLVED IN 10MM TRIS PH7, 1MM ZINC SULPHATE. WELL SOLUTION CONTAINED 100MM TRIS-HCL PH4.5, 75% AMMONIUM SULPHATE. 6UL DROPS WERE MADE WITH 3UL PROTEIN SOLUTION 50% DILUTED (WATER) WELL SOLUTION., vapor diffusion - hanging drop

Crystal Properties
Matthews coefficient	Solvent content
2.36	41

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	135	IMAGE PLATE	MARRESEARCH	MIRRORS	1996-03-06	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.6		SRS	PX9.6

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	1.9	60	99.4	0.054	14.07	2.3		37917		2	28.04

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)
	1.9	1.95	99.7		0.289	6.4	2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	MULTIPLE ISOMORPHOUS REPLACEMENT	THROUGHOUT	1.9	8	36523	2260	97.1	0.208	0.208	0.279	SHELLS	31.33

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]

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	24.09
x_scangle_it	4.81
x_mcangle_it	3.04
x_scbond_it	2.61
x_mcbond_it	1.64
x_angle_deg	1.35
x_improper_angle_d	1.238
x_bond_d	0.007
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	24.09
x_scangle_it	4.81
x_mcangle_it	3.04
x_scbond_it	2.61
x_mcbond_it	1.64
x_angle_deg	1.35
x_improper_angle_d	1.238
x_bond_d	0.007
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3346
Nucleic Acid Atoms
Solvent Atoms	400
Heterogen Atoms	14