1Y8W

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1XZ7	PDB ENTRY 1XZ7

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				10% PEG 6000, 10 MM POTASSIUM PHOSPHATE, 100 MM POTASSIUM CHLORIDE, 3 MM SODIUM DITHIONITE, 10 MG/ML DEOXYHB, PH 7.0, BATCH, TEMPERATURE 298K, 1 ATM N2. EXPOSING DEOXY CRYSTAL TO LIGAND: A DEOXY CRYSTAL WAS SOAKED (UNDER 1 ATM NITROGEN) IN SUBSTITUTE MOTHER LIQUOR CONTAINING 20% PEG 6000, 10 MM POTASSIUM PHOSPHATE (PH 7.0), 100 MM POTASSIUM CHLORIDE, AND 2.2 MM IHP. THE IHP-STABILIZED CRYSTAL WAS THEN EXPOSED TO 1 ATM OF OXYGEN AT 177K AND DATA WAS COLLECTED AT 169K.

Crystal Properties
Matthews coefficient	Solvent content
2.54	51.55

Symmetry
Space Group	P 21 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	169	IMAGE PLATE	RIGAKU RAXIS IV	OSMIC MIRRORS	2001-09-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	2.9	43.9	92.9	0.155	3.5	2.6		13441

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)
	2.9	3.13	87.6		0.34	2.5	2.5	2570

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 1XZ7	2.9	10	11302	1307	89.17	0.18796	0.17898	0.26695	MATCHED TO PDB ENTRY 1XZ7	32.819

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]
-0.94			-0.98		1.92

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	20.414
r_dihedral_angle_1_deg	3.696
r_scangle_it	2.84
r_angle_refined_deg	1.881
r_scbond_it	1.717
r_mcangle_it	1.513
r_angle_other_deg	1.157
r_mcbond_it	0.795
r_nbd_refined	0.289
r_xyhbond_nbd_refined	0.284

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	20.414
r_dihedral_angle_1_deg	3.696
r_scangle_it	2.84
r_angle_refined_deg	1.881
r_scbond_it	1.717
r_mcangle_it	1.513
r_angle_other_deg	1.157
r_mcbond_it	0.795
r_nbd_refined	0.289
r_xyhbond_nbd_refined	0.284
r_symmetry_hbond_refined	0.264
r_symmetry_vdw_other	0.238
r_nbd_other	0.23
r_symmetry_vdw_refined	0.229
r_xyhbond_nbd_other	0.21
r_chiral_restr	0.089
r_bond_refined_d	0.019
r_gen_planes_refined	0.005
r_gen_planes_other	0.005
r_bond_other_d	0.001