1QKN

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1ERE	PDB ENTRY 1ERE

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		4.8		7.5% (W/V) PEG 4000, 0.1M AMMONIUM ACETATE, 3% (W/V) DIMETHYLFORMAMIDE, 0.025M SODIUM ACETATE, PH 4.8

Crystal Properties
Matthews coefficient	Solvent content
2.87	57

Symmetry
Space Group	P 41 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH		1997-11-30	M	SINGLE WAVELENGTH

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	2.25	25	99	0.077	8.5	4		16904		-3	32

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	2.25	2.29	98.7		0.467	2	4

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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1ERE	2.25	25	16870	1691	99	0.204	0.263	RANDOM	47

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]
3.592			3.592		-6.691

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.9
p_staggered_tor	18.4
p_scangle_it	3.754
p_mcangle_it	3.43
p_scbond_it	2.516
p_mcbond_it	2.183
p_planar_tor	2
p_multtor_nbd	0.335
p_singtor_nbd	0.182
p_xyhbond_nbd	0.166

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.9
p_staggered_tor	18.4
p_scangle_it	3.754
p_mcangle_it	3.43
p_scbond_it	2.516
p_mcbond_it	2.183
p_planar_tor	2
p_multtor_nbd	0.335
p_singtor_nbd	0.182
p_xyhbond_nbd	0.166
p_chiral_restr	0.136
p_planar_d	0.044
p_angle_d	0.038
p_bond_d	0.014
p_plane_restr	0.012
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor