Experiment: 1NWP

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	277	HANGING DROP METHOD AT 4 C BY MIXING 5 MICROLITER PROTEIN AT 10- 15MG PER ML WITH PEG8000 SOLUTION CONTAINING 5MM TRIS-HCL BUFFER, PH 5 MICROLITER 30-36% 6.5-7.5 ,100MM NACL AND 180MM ZINC ACETATE., pH 7.0, vapor diffusion - hanging drop, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2	38.5

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	AREA DETECTOR	XUONG-HAMLIN MULTIWIRE	CU KA RADIATION	1992-04-26	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

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	1.6	20	95.4	0.055	10.7	8.7		27846			14

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	1.6	1.72	78		0.218	1.9	3.2

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	AZURIN FROM ALCALIGENES DENITRIFICANS (ENTRY NO. 2AZA)	1.6	10	1.5	26978		93.5	0.181	0.181	0.248	18

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	26.9
x_scbond_it	2.18
x_improper_angle_d	1.57
x_mcbond_it	1.03
x_angle_deg	0.975
x_bond_d	0.007
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	26.9
x_scbond_it	2.18
x_improper_angle_d	1.57
x_mcbond_it	1.03
x_angle_deg	0.975
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
x_mcangle_it
x_scangle_it

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1916
Nucleic Acid Atoms
Solvent Atoms	222
Heterogen Atoms	6