Experiment: 1QLR

X-RAY DIFFRACTION

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

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		14%(W/W) PEG 8000, 0.1 M SODIUM HEPES PH 7.5

Crystal Properties
Matthews coefficient	Solvent content
3.38	64

Symmetry
Space Group	P 31 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	291	IMAGE PLATE	MARRESEARCH	BENT MIRROR	1998-02-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	LNLS BEAMLINE D03B-MX1		LNLS	D03B-MX1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.83	13.1	96.8	0.069	0.069		2.8		31329		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.83	2.89	95.4

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	1DFB	2.83	13.1	2	31329	1578	96.8	0.216	0.265	RANDOM	43.6

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_staggered_tor	21.1
p_planar_tor	4.7
p_scangle_it	3.11
p_mcangle_it	3.06
p_scbond_it	1.89
p_mcbond_it	1.75
p_planar_d	0.05
p_angle_d	0.047
p_bond_d	0.014
p_angle_deg

RMS Deviations
Key	Refinement Restraint Deviation
p_staggered_tor	21.1
p_planar_tor	4.7
p_scangle_it	3.11
p_mcangle_it	3.06
p_scbond_it	1.89
p_mcbond_it	1.75
p_planar_d	0.05
p_angle_d	0.047
p_bond_d	0.014
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_chiral_restr
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_transverse_tor
p_special_tor