2G1U

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	6.5	293	40.0% MPD, 5.0% PEG-8000, 0.1M Cacodylate pH 6.5, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.14

Symmetry
Space Group	P 1 2 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 210		2005-02-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.1	1.0	ALS	5.0.1

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	44.421	93.4	0.048	0.048	9.7	5.1		26312

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	1.5	1.54	93.4	63.8	0.344	0.344	2.2	1.5

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1lss chain A	1.5	44.42	26310	1332	93.03	0.154	0.15407	0.153	0.175	RANDOM	15.075

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]
-0.81		-0.93	1.03		-0.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.576
r_dihedral_angle_3_deg	12.099
r_dihedral_angle_4_deg	11.71
r_scangle_it	7.609
r_dihedral_angle_1_deg	5.154
r_scbond_it	4.936
r_mcangle_it	2.775
r_angle_refined_deg	1.648
r_mcbond_it	1.608
r_angle_other_deg	0.829

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.576
r_dihedral_angle_3_deg	12.099
r_dihedral_angle_4_deg	11.71
r_scangle_it	7.609
r_dihedral_angle_1_deg	5.154
r_scbond_it	4.936
r_mcangle_it	2.775
r_angle_refined_deg	1.648
r_mcbond_it	1.608
r_angle_other_deg	0.829
r_mcbond_other	0.488
r_symmetry_vdw_refined	0.333
r_nbd_refined	0.212
r_nbtor_refined	0.185
r_nbd_other	0.184
r_symmetry_vdw_other	0.162
r_xyhbond_nbd_refined	0.143
r_symmetry_metal_ion_refined	0.105
r_symmetry_hbond_refined	0.1
r_chiral_restr	0.098
r_nbtor_other	0.084
r_bond_refined_d	0.016
r_metal_ion_refined	0.011
r_gen_planes_refined	0.007
r_bond_other_d	0.002
r_gen_planes_other	0.001