7W25

Structure of the M. tuberculosis HtrA S413A mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-09-08
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	107.209, 107.209, 62.171
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.830 - 2.650
R-factor	0.2218
Rwork	0.219
R-free	0.27460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ieo
RMSD bond length	0.003
RMSD bond angle	0.649
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.830	2.745
High resolution limit [Å]	2.650	2.650
Number of reflections	7732	763
<I/σ(I)>	7.6
Completeness [%]	99.8
Redundancy	3.9
CC(1/2)	0.980	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.4	298	0.1M HEPES, 1.5M Sodium Citrate tribasic dihydrate pH 7.5