Experiment: 3N8K

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	MICROBATCH		290	MtDHQase protein was concentrated to 10-15 mg/mL prior to crystallization, using Amicon Ultra MWCO 5 KDa protein concentrators. MtDHQase crystals were grown in 4 uL drops composed of 5-7 mg/mL protein, 15% PEG monomethyl ether 2,000, 0.075 M KBr, 25 mM Tris, 50 mM NaCl, 0.5 mM DTT, 0.5 mM EDTA, pH 7.5 in microbatch plates covered with 5 mL Al s oil, Microbatch, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.83

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	MARMOSAIC 300 mm CCD		2008-03-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	0.97934	APS	23-ID-B

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.77	50	98.44			176635	176635	-3	-3

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 3N59	2.25	50	167784	8851	98.43	0.20636	0.20479	0.23612	RANDOM	43.441

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]
-0.25		0.21	0.33		-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.252
r_dihedral_angle_3_deg	14.404
r_dihedral_angle_4_deg	13.442
r_dihedral_angle_1_deg	4.435
r_angle_refined_deg	0.881
r_scangle_it	0.643
r_scbond_it	0.362
r_nbtor_refined	0.29
r_mcangle_it	0.229
r_nbd_refined	0.159

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.252
r_dihedral_angle_3_deg	14.404
r_dihedral_angle_4_deg	13.442
r_dihedral_angle_1_deg	4.435
r_angle_refined_deg	0.881
r_scangle_it	0.643
r_scbond_it	0.362
r_nbtor_refined	0.29
r_mcangle_it	0.229
r_nbd_refined	0.159
r_symmetry_vdw_refined	0.15
r_mcbond_it	0.117
r_xyhbond_nbd_refined	0.088
r_symmetry_hbond_refined	0.077
r_chiral_restr	0.054
r_bond_refined_d	0.005
r_gen_planes_refined	0.003
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded