4MMJ

crystal structure of YafQ from E.coli strain BL21(DE3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BSRF BEAMLINE 1W2B
Synchrotron site	BSRF
Beamline	1W2B
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-09
Detector	MAR CCD 165 mm
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	41.515, 92.396, 66.825
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.001 - 1.800
R-factor	0.2028
Rwork	0.203
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4mmg
RMSD bond length	0.007
RMSD bond angle	1.093
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.079	0.242
Number of reflections	12280
<I/σ(I)>	49.1	10.2
Completeness [%]	97.3	99.8
Redundancy	6.4	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.2M (NH4)2SO4, 30%PEG8000, 10mM Pr(Ac)3, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K