Experiment: 3NXQ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	150nl condition Morpheus A9 (0.06M divalents, 0.1M Tris/Bicine pH 8.5, 30% PEG550mme/PEG20K) and 150nl additive G10 (0.2% w/v 1,4-Cyclohexanedicarboxylic acid, 0.2% w/v 2,5-Pyridinedicarboxylic acid, 0.2% w/v Glutaric acid, 0.2% w/v trans-1,2-Cyclohexanedicarboxylic acid, 0.2% w/v trans-Aconitic acid, 0.02 M HEPES sodium pH 6.8) , VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.76	55.46

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	ADSC QUANTUM 315		2010-02-08	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I02	0.979	Diamond	I02

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.99	50		0.054	12.7			106279

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.99	40.81	100680	1025	95.6	0.19441	0.19398	0.23719	RANDOM	32.813

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]
-1.65	1.2	1.24	-0.28	0.14	0.26

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.232
r_dihedral_angle_4_deg	17.309
r_dihedral_angle_3_deg	13.91
r_dihedral_angle_1_deg	4.88
r_scangle_it	2.166
r_scbond_it	1.25
r_angle_refined_deg	1.064
r_mcangle_it	0.784
r_mcbond_it	0.396
r_chiral_restr	0.079

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.232
r_dihedral_angle_4_deg	17.309
r_dihedral_angle_3_deg	13.91
r_dihedral_angle_1_deg	4.88
r_scangle_it	2.166
r_scbond_it	1.25
r_angle_refined_deg	1.064
r_mcangle_it	0.784
r_mcbond_it	0.396
r_chiral_restr	0.079
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
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