Experiment: 4NMH

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	1.9 M ammonium sulphate, 0.1 M citrate at pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.47	50.27

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	100	CCD	ADSC QUANTUM 210	toroidal mirror	2006-08-03	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID29	1.037	ESRF	ID29

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	2.9	96.23	87.8	0.154	3.9	2.8	25245	25245			40.3

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	2.9	3.06	80.8		0.446	1.4	2.6	3360

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2.9	96.23	25228	25228	1294	87.6	0.20132	0.20132	0.19867	0.25139	RANDOM	21.177

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]
0.64		-2.69	-2.53		1.73

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.288
r_dihedral_angle_4_deg	14.009
r_dihedral_angle_3_deg	13.65
r_dihedral_angle_1_deg	4.858
r_scangle_it	2.576
r_scbond_it	1.746
r_angle_other_deg	1.592
r_mcangle_it	1.097
r_mcbond_it	0.956
r_angle_refined_deg	0.902

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.288
r_dihedral_angle_4_deg	14.009
r_dihedral_angle_3_deg	13.65
r_dihedral_angle_1_deg	4.858
r_scangle_it	2.576
r_scbond_it	1.746
r_angle_other_deg	1.592
r_mcangle_it	1.097
r_mcbond_it	0.956
r_angle_refined_deg	0.902
r_nbd_refined	0.181
r_nbd_other	0.173
r_nbtor_refined	0.172
r_symmetry_vdw_refined	0.139
r_symmetry_vdw_other	0.13
r_xyhbond_nbd_refined	0.118
r_symmetry_hbond_refined	0.1
r_nbtor_other	0.076
r_chiral_restr	0.048
r_mcbond_other	0.027
r_bond_refined_d	0.006
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
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