Data quality metrics extracted from 2qjw.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": "0f0be878208f72b9b25c2ed33506e59c",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 71.80,
    "b": 60.64,
    "c": 74.72,
    "alpha": 90.00,
    "beta": 94.57,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97920],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.775,1.35],
    "number_observations_unique": 140150,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.042
      },
      {
        "type": "I/SigI",
        "value": 10.760
      },
      {
        "type": "Completeness",
        "value": 97.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.40,1.35],
      "number_observations": 45721,
      "number_observations_unique": 26866,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.508
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 93.90
        }
      ]
    },
    {
      "resolution_limits": [1.45,1.40],
      "number_observations": 41303,
      "number_observations_unique": 23723,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.446
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 95.80
        }
      ]
    },
    {
      "resolution_limits": [1.52,1.45],
      "number_observations": 49381,
      "number_observations_unique": 28433,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 96.40
        }
      ]
    },
    {
      "resolution_limits": [1.60,1.52],
      "number_observations": 46539,
      "number_observations_unique": 26766,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.277
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 96.70
        }
      ]
    },
    {
      "resolution_limits": [1.70,1.60],
      "number_observations": 46700,
      "number_observations_unique": 26895,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.206
        },
        {
          "type": "I/SigI",
          "value": 3.7
        },
        {
          "type": "Completeness",
          "value": 97.50
        }
      ]
    },
    {
      "resolution_limits": [1.83,1.70],
      "number_observations": 46766,
      "number_observations_unique": 26927,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.83],
      "number_observations": 48622,
      "number_observations_unique": 28129,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 9.1
        },
        {
          "type": "Completeness",
          "value": 98.70
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.02],
      "number_observations": 46772,
      "number_observations_unique": 27065,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 15.5
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.31],
      "number_observations": 48274,
      "number_observations_unique": 27417,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 23.6
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [29.775,2.91],
      "number_observations": 48860,
      "number_observations_unique": 27217,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.015
        },
        {
          "type": "I/SigI",
          "value": 40.8
        },
        {
          "type": "Completeness",
          "value": 98.60
        }
      ]
    }
  ]

}
  

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


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