Experiment: 2CHN

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		0.5M NA ACETATE, 15% PEG 3500, 0.1M MES PH6, 20% GLYCEROL, pH 6.00

Crystal Properties
Matthews coefficient	Solvent content
2.76	55.1

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH			M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1		ESRF	ID14-1

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	1.95	50	98	0.09	12	4		117950

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	1.95	2	97		0.45	3	4

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	SAD	THROUGHOUT	1.95	39.84	117960	6255	96.7	0.187	0.185	0.226	RANDOM	25.38

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]
	0.01	-0.01		0.05	-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.829
r_dihedral_angle_4_deg	17.116
r_dihedral_angle_3_deg	14.994
r_dihedral_angle_1_deg	6.156
r_scangle_it	3.507
r_scbond_it	2.406
r_mcangle_it	1.571
r_angle_refined_deg	1.548
r_mcbond_it	1.083
r_angle_other_deg	0.96

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.829
r_dihedral_angle_4_deg	17.116
r_dihedral_angle_3_deg	14.994
r_dihedral_angle_1_deg	6.156
r_scangle_it	3.507
r_scbond_it	2.406
r_mcangle_it	1.571
r_angle_refined_deg	1.548
r_mcbond_it	1.083
r_angle_other_deg	0.96
r_mcbond_other	0.24
r_symmetry_vdw_other	0.233
r_nbd_refined	0.213
r_nbd_other	0.19
r_symmetry_vdw_refined	0.189
r_xyhbond_nbd_refined	0.18
r_nbtor_refined	0.179
r_symmetry_hbond_refined	0.163
r_chiral_restr	0.089
r_nbtor_other	0.089
r_metal_ion_refined	0.088
r_bond_refined_d	0.017
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded