Experiment: 1LML

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	vapor diffusion - hanging drop -macroseeding	9.5		52% MPD (2-METHYL-2,4-PENTANEDIOL) 0.1M ETHANOLAMINE-HCL PH 9.5 0.02% NA-AZIDE VAPOR DIFFUSION HANGING DROP METHOD WITH MACROSEEDING, vapor diffusion - hanging drop -macroseeding

Crystal Properties
Matthews coefficient	Solvent content
2.9	59.65

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	278	IMAGE PLATE	MARRESEARCH		1994-09-24	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X31		EMBL/DESY, Hamburg	X31

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	1.86	40	99.7	0.058	6.1			51879			14.2

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)
	1.86	1.94	99.3		0.214	3.2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MIR, MOLECULAR REPLACEMENT USING TWO CRYSTAL FORMS	THROUGHOUT	1.86	5	2	48665	4626	98.7	0.191	0.191	0.208	RANDOM	24.9

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
x_dihedral_angle_d	25
x_scangle_it	4.34
x_scbond_it	2.76
x_mcangle_it	2.7
x_mcbond_it	1.61
x_angle_deg	1.1
x_improper_angle_d	0.98
x_bond_d	0.004
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	25
x_scangle_it	4.34
x_scbond_it	2.76
x_mcangle_it	2.7
x_mcbond_it	1.61
x_angle_deg	1.1
x_improper_angle_d	0.98
x_bond_d	0.004
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot