1UXM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1HL5	PDB ENTRY 1HL5

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		0.2 M CA ACET, 15% PEG 2000, 0.1 M TRIS PH 8.0

Crystal Properties
Matthews coefficient	Solvent content
4.2	70

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	2002-02-15	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	1.9	50	97	0.06	16	3.8		246133

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	1.9	1.97	82.4		0.4	2.2	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 1HL5	1.9	27	225403	11944	96.7	0.229	0.228	0.25	RANDOM	18.92

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]
-2.4		-1.35	3.24		-2.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	20.379
r_dihedral_angle_1_deg	4.792
r_scangle_it	4.2
r_scbond_it	2.637
r_angle_refined_deg	1.786
r_mcangle_it	1.556
r_mcbond_it	0.902
r_symmetry_vdw_refined	0.402
r_symmetry_hbond_refined	0.355
r_nbd_refined	0.319

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	20.379
r_dihedral_angle_1_deg	4.792
r_scangle_it	4.2
r_scbond_it	2.637
r_angle_refined_deg	1.786
r_mcangle_it	1.556
r_mcbond_it	0.902
r_symmetry_vdw_refined	0.402
r_symmetry_hbond_refined	0.355
r_nbd_refined	0.319
r_xyhbond_nbd_refined	0.242
r_metal_ion_refined	0.13
r_chiral_restr	0.129
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
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