1HL5

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8		0.2 M CA ACETATE, 15% PEG 3350, 0.1 M TRIS PH 8.0

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.2

Symmetry
Space Group	P 1 21 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 CCD	MIRRORS	2002-01-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX14.2		SRS	PX14.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.8	50	98.6	0.052	20	3.4		265996

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.86	96.3		0.35	2.7	3

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1SOS	1.8	50	252571	13373	98.5	0.187	0.185	0.222	RANDOM	20.08

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]
0.3		-0.3	-0.2		-0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	18.312
r_dihedral_angle_1_deg	4.679
r_scangle_it	4.276
r_scbond_it	2.558
r_angle_refined_deg	1.604
r_mcangle_it	1.537
r_mcbond_it	0.835
r_symmetry_vdw_refined	0.41
r_symmetry_hbond_refined	0.282
r_nbd_refined	0.221

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	18.312
r_dihedral_angle_1_deg	4.679
r_scangle_it	4.276
r_scbond_it	2.558
r_angle_refined_deg	1.604
r_mcangle_it	1.537
r_mcbond_it	0.835
r_symmetry_vdw_refined	0.41
r_symmetry_hbond_refined	0.282
r_nbd_refined	0.221
r_xyhbond_nbd_refined	0.164
r_chiral_restr	0.128
r_metal_ion_refined	0.086
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded