5CH8

Crystal structure of MDLA N225Q mutant form Penicillium cyclopium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	P 1
Unit cell lengths	33.330, 44.520, 44.760
Unit cell angles	61.27, 68.65, 78.17

Refinement procedure

Resolution	37.320 - 1.620
R-factor	0.1367
Rwork	0.135
R-free	0.16630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.510
Data reduction software	iMOSFLM
Data scaling software	Aimless (0.2.8)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.320	37.320	1.650
High resolution limit [Å]	1.620	8.710	1.620
Rmerge	0.076	0.067	0.151
Rpim	0.032	0.026	0.066
Total number of observations	158892	1280	7770
Number of reflections	25794
<I/σ(I)>	21.4	38.3	11.5
Completeness [%]	96.0	98.8	96.6
Redundancy	6.2	7.5	5.8
CC(1/2)	0.998	0.995	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.02M Zinc Chloride, 20% w/v Polyethylene glycol 3350