1QOP

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2WSY	PDB ENTRY 2WSY

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.8		ENZYME SOLUTION: 10 MG/ML TRPS IN 50 MM BICINE PH 7.8, 1 MM EDTA, 5 MM DITHIOERYTHRITOL, 20 MUM PYRIDOXAL-5'-PHOSPHATE. RESERVOIR SOLUTION: 50 MM BICINE PH 7.8, 5 MM EDTA, 5 MM DITHIOERYTHRITOL, 0.1 MM PYRIDOXAL-5'-PHOSPHATE, 2 MM SPERMINE, 8-12 % PEG 8000. HANGING DROP GEOMETRY, CRYSTALLIZATION DROP CONSISTED AN INITIAL INDOLE PROPANOLE PHOSPHATE (IPL) CONCENTRATION OF 7 MM

Crystal Properties
Matthews coefficient	Solvent content
2.58	52.4

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	SYNCHROTRON	1998-06-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11		EMBL/DESY, HAMBURG	X11

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.4	30.3	93.2	0.057	10.25	2.2		133934		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.4	1.5	80.8		0.258	2.36	1.89

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2WSY	1.4	20	133915	6706	95	0.15	0.177	RANDOM	18

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
p_transverse_tor	30.3
p_special_tor	15
p_staggered_tor	12.7
p_scangle_it	4.868
p_mcangle_it	4.033
p_planar_tor	3.8
p_scbond_it	3.798
p_mcbond_it	3.165
p_xhyhbond_nbd	0.3
p_multtor_nbd	0.29

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	30.3
p_special_tor	15
p_staggered_tor	12.7
p_scangle_it	4.868
p_mcangle_it	4.033
p_planar_tor	3.8
p_scbond_it	3.798
p_mcbond_it	3.165
p_xhyhbond_nbd	0.3
p_multtor_nbd	0.29
p_singtor_nbd	0.18
p_xyhbond_nbd	0.134
p_chiral_restr	0.103
p_planar_d	0.03
p_hb_or_metal_coord	0.024
p_angle_d	0.023
p_plane_restr	0.0212
p_bond_d	0.008
p_angle_deg
p_orthonormal_tor