Experiment: 1AI6

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		ISOMORPHOUS TO NATIVE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	batch method	7.2		CRYSTALLIZED FROM 12% PEG 8000, 50MM MOPS PH 7.2. BATCH METHOD. SOAKED IN 5MM P-HYDROXYPHENYLACETIC ACID, batch method

Crystal Properties
Matthews coefficient	Solvent content
3.06	59.5

Symmetry
Space Group	P 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	300	IMAGE PLATE	RIGAKU RAXIS II		1994-08-06	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU

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	2.55	28.06	95.6	0.38	12.6	2		26089			19

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	2.55	2.7	88.1		0.0071	9.5	1.9

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	ISOMORPHOUS TO NATIVE	FREE R	ISOMORPHOUS TO NATIVE	2.55	28.06	26089	1820	95.6	0.1366	0.2199	BASED ON NATIVE	40.98

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	26.9
p_staggered_tor	20.6
p_scangle_it	9.739
p_scbond_it	7.464
p_planar_tor	5.2
p_mcangle_it	4.588
p_mcbond_it	3.236
p_multtor_nbd	0.319
p_singtor_nbd	0.183
p_xyhbond_nbd	0.161

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	26.9
p_staggered_tor	20.6
p_scangle_it	9.739
p_scbond_it	7.464
p_planar_tor	5.2
p_mcangle_it	4.588
p_mcbond_it	3.236
p_multtor_nbd	0.319
p_singtor_nbd	0.183
p_xyhbond_nbd	0.161
p_chiral_restr	0.144
p_planar_d	0.045
p_angle_d	0.041
p_plane_restr	0.0258
p_bond_d	0.015
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor