2AJ6

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	5.9	277	0.2M MgSO4, 20.0% PEG-3350, No Buffer, pH 5.9, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
1.8	41.15

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	100	CCD	MARMOSAIC 325 mm CCD		2005-06-05	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-2	0.91162, 0.97934	SSRL	BL9-2

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	1.5	28.87	98.6	0.056	0.056	4.9	3.5		17165

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	1.63	1.67		87.7	0.551	0.551	1.4	2.5

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 (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.63	28.87	16334	830	98.42	0.183	0.181	0.217	RANDOM	28.222

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]
1.57			0.06		-1.64

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.896
r_dihedral_angle_4_deg	14.146
r_dihedral_angle_3_deg	12.472
r_scangle_it	7.261
r_scbond_it	5.513
r_dihedral_angle_1_deg	5.383
r_mcangle_it	2.909
r_mcbond_it	2.142
r_angle_refined_deg	1.586
r_angle_other_deg	1.215

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	43.896
r_dihedral_angle_4_deg	14.146
r_dihedral_angle_3_deg	12.472
r_scangle_it	7.261
r_scbond_it	5.513
r_dihedral_angle_1_deg	5.383
r_mcangle_it	2.909
r_mcbond_it	2.142
r_angle_refined_deg	1.586
r_angle_other_deg	1.215
r_mcbond_other	0.51
r_nbd_refined	0.304
r_symmetry_vdw_other	0.276
r_symmetry_vdw_refined	0.218
r_nbd_other	0.185
r_nbtor_refined	0.18
r_xyhbond_nbd_refined	0.17
r_symmetry_hbond_refined	0.167
r_chiral_restr	0.086
r_nbtor_other	0.085
r_bond_refined_d	0.018
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001