Experiment: 3LMJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	70% 2-methyl-2,4-pentanediol, 0.1 M Hepes pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
3.23	61.87

Symmetry
Space Group	P 65 2 2

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 325 mm CCD		2008-06-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL12-2	0.9762	SSRL	BL12-2

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	2.2	40.8	99.7			32564	32467	2	2

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	2.2	40.8	30814	1648	99.57	0.19397	0.19262	0.21858	RANDOM	16.919

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]
-0.87	-0.43		-0.87		1.3

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.074
r_dihedral_angle_4_deg	17.064
r_dihedral_angle_3_deg	15.7
r_dihedral_angle_1_deg	8.936
r_scangle_it	5.112
r_scbond_it	3.412
r_mcangle_it	2.207
r_angle_refined_deg	1.557
r_mcbond_it	1.226
r_angle_other_deg	0.916

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.074
r_dihedral_angle_4_deg	17.064
r_dihedral_angle_3_deg	15.7
r_dihedral_angle_1_deg	8.936
r_scangle_it	5.112
r_scbond_it	3.412
r_mcangle_it	2.207
r_angle_refined_deg	1.557
r_mcbond_it	1.226
r_angle_other_deg	0.916
r_mcbond_other	0.345
r_chiral_restr	0.122
r_bond_refined_d	0.017
r_gen_planes_refined	0.011
r_bond_other_d	0.001
r_gen_planes_other	0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded