4QWM

KINETIC CRYSTALLOGRAPHY of ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA CUPRINA - ABSORBED X-RAY DOSE 1.85 MGy

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9393
Spacegroup name	C 2 2 21
Unit cell lengths	48.490, 101.000, 222.059
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.969 - 2.170
R-factor	0.18
Rwork	0.177
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fnm
RMSD bond length	0.007
RMSD bond angle	1.016
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1639))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.000	2.240
High resolution limit [Å]	2.170	2.170
Rmerge	0.142	0.014
Number of reflections	29376
<I/σ(I)>	10.5	1.4
Completeness [%]	99.8	99.6
Redundancy	6.2	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.6	298	100mM PEG2000, 0.1M MES, pH 4.6, VAPOR DIFFUSION, temperature 298K