Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3hqw.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "e9cf2d504848e62dcf140b03746910b0",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 120.960,
    "b": 120.960,
    "c": 83.128,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.700],
    "number_observations_unique": 49482,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.061
      },
      {
        "type": "I/SigI",
        "value": 22.977
      },
      {
        "type": "Completeness",
        "value": 99.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.73,1.70],
      "number_observations_unique": 2183,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.573
        },
        {
          "type": "Completeness",
          "value": 87.40
        }
      ]
    },
    {
      "resolution_limits": [1.76,1.73],
      "number_observations_unique": 2335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.477
        },
        {
          "type": "Completeness",
          "value": 94.60
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.76],
      "number_observations_unique": 2485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.454
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.79],
      "number_observations_unique": 2535,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.424
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [1.87,1.83],
      "number_observations_unique": 2503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.385
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [1.91,1.87],
      "number_observations_unique": 2452,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.331
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [1.96,1.91],
      "number_observations_unique": 2499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.284
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.96],
      "number_observations_unique": 2548,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.230
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.07,2.02],
      "number_observations_unique": 2481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.181
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.14,2.07],
      "number_observations_unique": 2478,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.22,2.14],
      "number_observations_unique": 2526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.116
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.22],
      "number_observations_unique": 2462,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.41,2.31],
      "number_observations_unique": 2540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.54,2.41],
      "number_observations_unique": 2475,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.54],
      "number_observations_unique": 2504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.70],
      "number_observations_unique": 2489,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.20,2.91],
      "number_observations_unique": 2499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.66,3.20],
      "number_observations_unique": 2498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [4.61,3.66],
      "number_observations_unique": 2494,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.61],
      "number_observations_unique": 2496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.700	4.610	1.730
R(merge)	0.0610	0.0270	0.4770
Completeness [%]	99.0	99.5	94.6

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]
50.000	-	4.610	0.0270	99.5
4.610	-	3.660	0.0270	100.0
3.660	-	3.200	0.0320	100.0
3.200	-	2.910	0.0440	100.0
2.910	-	2.700	0.0570	100.0
2.700	-	2.540	0.0670	100.0
2.540	-	2.410	0.0790	100.0
2.410	-	2.310	0.0900	100.0
2.310	-	2.220	0.1060	100.0
2.220	-	2.140	0.1160	100.0
2.140	-	2.070	0.1470	100.0
2.070	-	2.020	0.1810	100.0
2.020	-	1.960	0.2300	100.0
1.960	-	1.910	0.2840	100.0
1.910	-	1.870	0.3310	100.0
1.870	-	1.830	0.3850	100.0
1.830	-	1.790	0.4240	100.0
1.790	-	1.760	0.4540	99.2
1.760	-	1.730	0.4770	94.6
1.730	-	1.700	0.5730	87.4