Experiment: 5BIR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.2		VAPOR DIFFUSION, HANGING DROP, 20 MG/ML PROTEIN NAOAC BUF. PH 4.2, 0.125 % 2'GMP, 1.25 % CACL2, 47.5 % MPD, vapor diffusion - hanging drop

Crystal Properties
Matthews coefficient	Solvent content
2.56	52.01

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	293	DIFFRACTOMETER	ENRAF-NONIUS FAST	COLLIMATOR	1996-02-20	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1		ENRAF-NONIUS

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2	10	96	0.05	10.1	1.3		15698		3	11.8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.85	1.95	90.7		0.038	7.2	1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2AAD	2	10	15698	1554	97.1	0.193	0.193	0.255	RANDOM	19.7

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	26.8
x_scangle_it	4.6
x_scbond_it	3.38
x_mcangle_it	3.14
x_improper_angle_d	3.09
x_angle_deg	2.9
x_mcbond_it	2.04
x_bond_d	0.031
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	26.8
x_scangle_it	4.6
x_scbond_it	3.38
x_mcangle_it	3.14
x_improper_angle_d	3.09
x_angle_deg	2.9
x_mcbond_it	2.04
x_bond_d	0.031
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	1669
Nucleic Acid Atoms	32
Solvent Atoms	29
Heterogen Atoms