Experiment: 1A3N

X-RAY DIFFRACTION

Crystal Properties
Matthews coefficient	Solvent content
2.19	43.94

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	120	IMAGE PLATE	RIGAKU RAXIS II	MIRROR	1997-05-16	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1

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	1.8	15	95.8	0.053	15	2.4		49661

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)
	1.8	1.86	76.1		0.162	4

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION		1.8	15	49661	2000	95.78	0.17076	0.22038	16.2

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
p_transverse_tor	32.5
p_staggered_tor	13.9
p_scangle_it	3.738
p_planar_tor	3
p_scbond_it	2.613
p_mcangle_it	2.417
p_mcbond_it	1.944
p_multtor_nbd	0.274
p_singtor_nbd	0.164
p_xyhbond_nbd	0.112

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.5
p_staggered_tor	13.9
p_scangle_it	3.738
p_planar_tor	3
p_scbond_it	2.613
p_mcangle_it	2.417
p_mcbond_it	1.944
p_multtor_nbd	0.274
p_singtor_nbd	0.164
p_xyhbond_nbd	0.112
p_chiral_restr	0.091
p_planar_d	0.034
p_angle_d	0.028
p_bond_d	0.012
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor