Experiment: 1LS1

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1FFH	PDB ENTRY 1ffh

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	9	295	PEGMME550, MGCl2, TAPS, pH 9.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.07	40.65

Symmetry
Space Group	C 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	IMAGE PLATE	MARRESEARCH		1997-04-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	0.98	SSRL	BL9-1

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	1.1	50	95.4	0.037	0.037		4.27		102368	-3	-3

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	1.12	90		0.324	0.324	3.2	2.96

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR SUBSTITUTION	THROUGHOUT	PDB ENTRY 1ffh	1.1	50	97286	92430	4856	90.65	0.1371	0.13713	0.13547	0.14	0.1685	0.17	RANDOM	20.404

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	32.935
r_dihedral_angle_3_deg	16.078
r_sphericity_bonded	11.339
r_scangle_it	10.391
r_scbond_it	7.123
r_dihedral_angle_1_deg	4.834
r_mcangle_it	4.65
r_rigid_bond_restr	4.063
r_mcbond_it	3.451
r_angle_refined_deg	2.093

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	32.935
r_dihedral_angle_3_deg	16.078
r_sphericity_bonded	11.339
r_scangle_it	10.391
r_scbond_it	7.123
r_dihedral_angle_1_deg	4.834
r_mcangle_it	4.65
r_rigid_bond_restr	4.063
r_mcbond_it	3.451
r_angle_refined_deg	2.093
r_angle_other_deg	1.146
r_xyhbond_nbd_other	0.459
r_xyhbond_nbd_refined	0.248
r_nbd_refined	0.247
r_symmetry_vdw_other	0.22
r_nbd_other	0.194
r_symmetry_vdw_refined	0.185
r_chiral_restr	0.182
r_symmetry_hbond_refined	0.172
r_bond_refined_d	0.025
r_gen_planes_refined	0.01
r_gen_planes_other	0.002
r_bond_other_d	0.001