Experiment: 1XQN

NEUTRON DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH DIALYSIS	6.5	293	0.1M NaNO3, 0.05M Tris-acetate, 1mM MnCl2, 1mM CaCl2 (all in D2O), pH 6.50, BATCH DIALYSIS, temperature 293.0K

Crystal Properties
Matthews coefficient	Solvent content
2.4	48.3

Symmetry
Space Group	I 2 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	neutron	15	IMAGE PLATE			2000-11-16	L	QUASI LAUE

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1			2.8-3.8

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.5	32.82	74.4	0.235	0.235	5.6	4.7	6462	6339	2		23.8

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.5	2.64	54.2		0.358	0.358	2.3	2.6	651

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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
NEUTRON DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.65A X-ray model of D20-grown saccharide-free concacanavalin A at 100K	2.5	32.82	2	6462	6339	331	74.4	0.266	0.266	0.32	RANDOM	24.9

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]
-7.8			12.54		-4.74

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	17.7
c_improper_angle_d	7.31
c_mcangle_it	2.09
c_scangle_it	1.68
c_angle_deg	1.6
c_mcbond_it	1.2
c_scbond_it	1.09
c_bond_d	0.006
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	17.7
c_improper_angle_d	7.31
c_mcangle_it	2.09
c_scangle_it	1.68
c_angle_deg	1.6
c_mcbond_it	1.2
c_scbond_it	1.09
c_bond_d	0.006
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