Experiment: 1TLS

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		TS.FDUMP.CB3717

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	7.5		CRYSTALLIZED BY VAPOR DIFFUSION FROM A SOLUTION OF 8MG/ML PROTEIN, 2MM FDUMP, 10MM CH2THF, 20MM PHOSPHATE PH 7.5, 4MM DTT, AND 1.05M AMMONIUM SULFATE; EQUILIBRATED AGAINST A SOLUTION OF 2.10M AMMONIUM SULFATE, 20MM PHOSPHATE PH 7.5, AND 4MM DTT., vapor diffusion

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.12

Symmetry
Space Group	P 63

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	DIFFRACTOMETER	ENRAF-NONIUS FAST		1996-05-16	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ENRAF-NONIUS FR571

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	2.6	14.8	99.5	0.101	5.6	3.3		18880

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	2.6	2.77	99.5		0.434	1	2.8

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	TS.FDUMP.CB3717	2.6	14.8	18880	18880		99.5	0.18		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	29.7
p_staggered_tor	19.8
p_scangle_it	3.291
p_planar_tor	3
p_mcangle_it	2.705
p_scbond_it	1.994
p_mcbond_it	1.68
p_multtor_nbd	0.216
p_chiral_restr	0.209
p_singtor_nbd	0.207

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	29.7
p_staggered_tor	19.8
p_scangle_it	3.291
p_planar_tor	3
p_mcangle_it	2.705
p_scbond_it	1.994
p_mcbond_it	1.68
p_multtor_nbd	0.216
p_chiral_restr	0.209
p_singtor_nbd	0.207
p_planar_d	0.065
p_angle_d	0.044
p_bond_d	0.017
p_plane_restr	0.014
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor