1QOQ

X-RAY DIFFRACTION

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

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 IN CONTRAST TO WHAT HAS BEEN IMPLICATED IN THE PUBLICATION ASSOCIATED WITH THIS PDB-ENTRY (WEYAND & SCHLICHTING, BIOCHEMISTRY 38: 16469-16480, (1999)), THE PH OF THE COMPLEX WAS NOT NEUTRAL BUT 5.0-5.2. THEREFORE, THE STRUCTURE WAS RE-DETERMINED AT PH 7.0 (PDB CODE 2RHG) AND ALSO AT PH 9.0 (PDB CODE 2RH9). THIS DATA SHOWS THAT CLOSURE OF LOOP ALPHA-L6 IS CAUSED BY THE LOW PH AND NOT BY BINDING OF IGP

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.1

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	CCD	ADSC CCD		1998-11-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X12C		NSLS	X12C

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	1.8	31.2	94.5	0.076	11.7	3.49		63674		-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	1.8	1.9	70.8		0.21	2.6	1.57

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 1QOP	1.8	20	63650	3126	94	0.171	0.21	RANDOM	21.1

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	28.2
p_special_tor	15
p_staggered_tor	13.4
p_planar_tor	4.1
p_scangle_it	3.351
p_scbond_it	2.215
p_mcangle_it	2.128
p_mcbond_it	1.537
p_xhyhbond_nbd	0.3
p_multtor_nbd	0.259

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	28.2
p_special_tor	15
p_staggered_tor	13.4
p_planar_tor	4.1
p_scangle_it	3.351
p_scbond_it	2.215
p_mcangle_it	2.128
p_mcbond_it	1.537
p_xhyhbond_nbd	0.3
p_multtor_nbd	0.259
p_singtor_nbd	0.175
p_chiral_restr	0.154
p_xyhbond_nbd	0.11
p_planar_d	0.038
p_angle_d	0.033
p_plane_restr	0.0254
p_bond_d	0.017
p_angle_deg
p_hb_or_metal_coord
p_orthonormal_tor