3B8V

Crystal structure of Escherichia coli alaine racemase mutant E221K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-10-18
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 6
Unit cell lengths	148.181, 148.181, 163.689
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.000 - 2.600
Rwork	0.227
R-free	0.23700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rjg
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	164.399	40.930	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge	0.141	0.047	0.425
Total number of observations		18549	80211
Number of reflections	62549
<I/σ(I)>	5.2	12.7	1.8
Completeness [%]	100.0	99.1	100
Redundancy	9.3	9.2	8.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	277	0.1M MES, 1.6M ammonium sulfate, pH6.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K