Experiment: 3HMN

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	293	20 % PEG 300, 0.1 M HEPES, 2.5 % Isopropanol, 5 % Glycerol, 50 mM Ammonium sulphate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.64	53.49

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	x-ray	94	IMAGE PLATE	RIGAKU RAXIS IV++		2008-10-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	1.5418

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	2.7	40.36	97.8	0.072	0.079	21.2	5.7		11436		1	75.912

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)
1	2.7	2.85	97		0.519	0.232	3	5.8	9374

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2ZMD	2.7	40.36	10890	545	97.44	0.22288	0.22072	0.26457	RANDOM	45.162

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]
-2.75			-0.54		3.29

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.066
r_dihedral_angle_4_deg	24.509
r_dihedral_angle_3_deg	13.562
r_dihedral_angle_1_deg	5.335
r_angle_refined_deg	0.973
r_scangle_it	0.858
r_angle_other_deg	0.773
r_scbond_it	0.557
r_mcangle_it	0.53
r_mcbond_it	0.484

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.066
r_dihedral_angle_4_deg	24.509
r_dihedral_angle_3_deg	13.562
r_dihedral_angle_1_deg	5.335
r_angle_refined_deg	0.973
r_scangle_it	0.858
r_angle_other_deg	0.773
r_scbond_it	0.557
r_mcangle_it	0.53
r_mcbond_it	0.484
r_nbd_refined	0.198
r_symmetry_vdw_other	0.193
r_symmetry_vdw_refined	0.182
r_symmetry_hbond_refined	0.18
r_nbtor_refined	0.17
r_nbd_other	0.164
r_xyhbond_nbd_refined	0.118
r_nbtor_other	0.081
r_chiral_restr	0.057
r_mcbond_other	0.042
r_bond_refined_d	0.007
r_gen_planes_refined	0.002
r_bond_other_d	0.001
r_gen_planes_other	0.001