Experiment: 1ERR

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		12% (W/V) PEG 4000, 0.2M MAGNESIUM CHLORIDE, 50MM L-LYSINE, 0.1M SUCROSE, 5% 1,4-DIOXANE, 0.1M TRIS-HCL, PH 8.5

Crystal Properties
Matthews coefficient	Solvent content
2.22	44

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	120	IMAGE PLATE	MARRESEARCH		1996-12-09	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X11		EMBL/DESY, Hamburg	X11

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	25	95.7	0.08	7	4.5		15433		-3	52.5

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	2.64	62.6		0.446	3	1.5

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MIR	THROUGHOUT	2.6	25	15433	1565	95.7	0.219	0.299	RANDOM	53.8

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	39.7
p_staggered_tor	22.6
p_scangle_it	4.828
p_mcangle_it	4.639
p_scbond_it	3.106
p_planar_tor	3.1
p_mcbond_it	2.739
p_multtor_nbd	0.313
p_singtor_nbd	0.205
p_xyhbond_nbd	0.189

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	39.7
p_staggered_tor	22.6
p_scangle_it	4.828
p_mcangle_it	4.639
p_scbond_it	3.106
p_planar_tor	3.1
p_mcbond_it	2.739
p_multtor_nbd	0.313
p_singtor_nbd	0.205
p_xyhbond_nbd	0.189
p_planar_d	0.052
p_angle_d	0.035
p_plane_restr	0.03
p_bond_d	0.016
p_angle_deg
p_hb_or_metal_coord
p_chiral_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor