Experiment: 1H8Y

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		THE STARTING MODEL USED WAS THE ONE OF OXA-13

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		15-17% (W/V) PEG 4000, 0.1M SODIUM CACODYLATE PH 5.0-5.5, 0.2M LITHIUM SULFATE, PROTEIN 12-15 MG/ML

Crystal Properties
Matthews coefficient	Solvent content
2.9	57

Symmetry
Space Group	P 21 21 21

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 QUANTUM 4		2000-05-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	30	97.7	0.092	15.5	6.5		43003		2.5

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)
1	2	2.1	87.8		0.399	1.5	2.2

Statistics
Diffraction ID	Structure Solution 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	THE STARTING MODEL USED WAS THE ONE OF OXA-13	2	30	40758	2172	97.7	0.204	0.257	RANDOM	31.3

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	30.5
p_staggered_tor	17.1
p_scangle_it	5.356
p_planar_tor	4.5
p_mcangle_it	3.981
p_scbond_it	3.738
p_mcbond_it	3.054
p_multtor_nbd	0.266
p_chiral_restr	0.183
p_singtor_nbd	0.183

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	30.5
p_staggered_tor	17.1
p_scangle_it	5.356
p_planar_tor	4.5
p_mcangle_it	3.981
p_scbond_it	3.738
p_mcbond_it	3.054
p_multtor_nbd	0.266
p_chiral_restr	0.183
p_singtor_nbd	0.183
p_planar_d	0.035
p_plane_restr	0.028
p_angle_d	0.025
p_bond_d	0.024
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor