7CQB

Crystal structure of mutant of a Petase mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-17
Detector	RAYONIX MX-300
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	51.065, 51.264, 84.806
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.770 - 1.860
R-factor	0.1447
Rwork	0.142
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xg0
RMSD bond length	0.010
RMSD bond angle	1.493
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	1.930
High resolution limit [Å]	1.860	4.000	1.860
Rmerge	0.086	0.054	0.383
Rmeas	0.094	0.059	0.417
Rpim	0.038	0.024	0.164
Total number of observations	121346
Number of reflections	19219	2078	1892
<I/σ(I)>	8
Completeness [%]	99.3	99.5	99.9
Redundancy	6.3	6	6.4
CC(1/2)		0.996	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	POLYETHYLENE GLYCOL 6000, GLYCEROL, MES, PH 6.0,