9O0K

ChtA CR domain from Corynebacterium diphtheriae

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	90
Detector technology	PIXEL
Collection date	2023-09-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	C 2 2 21
Unit cell lengths	37.258, 188.772, 119.176
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.470 - 1.629
R-factor	0.2326
Rwork	0.231
R-free	0.25620
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.437	19.437	1.797
High resolution limit [Å]	1.629	5.222	1.629
Rmerge	0.122	0.069	0.997
Rmeas	0.127	0.072	1.103
Rpim	0.037	0.021	0.451
Total number of observations		20428	9317
Number of reflections	34917	1745	1745
<I/σ(I)>	10.26	24.56	1.51
Completeness [%]	89.0	100	47.6
Completeness (spherical) [%]		100.0	13.1
Completeness (ellipsoidal) [%]		100.0	47.6
Redundancy	11.69	11.71	5.34
CC(1/2)	0.997	0.994	0.585
Anomalous completeness (spherical)		99.9	12.1
Anomalous completeness		99.9	47.4
Anomalous redundancy		6.7	2.9
CC(ano)		-0.299	-0.025
|DANO|/σ(DANO)		0.7	0.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.17 M ammonium sulfate, 25.5% PEG 4000, 15% glycerol