Data quality metrics extracted from 4tq2.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": "180f5ab25367fd01eb057317e1c79b11",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 80.83,
    "b": 116.58,
    "c": 58.75,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97794,0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.574,1.950],
    "number_observations": 266849,
    "number_observations_unique": 20588,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.050
      },
      {
        "type": "R(meas)",
        "value": 0.052
      },
      {
        "type": "I/SigI",
        "value": 24.260
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 13.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.000,1.950],
      "number_observations": 20319,
      "number_observations_unique": 1496,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 2.094
        },
        {
          "type": "R(meas)",
          "value": 2.176
        },
        {
          "type": "I/SigI",
          "value": 1.420
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.060,2.000],
      "number_observations": 19318,
      "number_observations_unique": 1446,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.598
        },
        {
          "type": "R(meas)",
          "value": 1.661
        },
        {
          "type": "I/SigI",
          "value": 1.920
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.060],
      "number_observations": 18309,
      "number_observations_unique": 1434,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.266
        },
        {
          "type": "R(meas)",
          "value": 1.319
        },
        {
          "type": "I/SigI",
          "value": 2.450
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [2.180,2.120],
      "number_observations": 17536,
      "number_observations_unique": 1390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.852
        },
        {
          "type": "R(meas)",
          "value": 0.888
        },
        {
          "type": "I/SigI",
          "value": 3.540
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.180],
      "number_observations": 18199,
      "number_observations_unique": 1354,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.656
        },
        {
          "type": "R(meas)",
          "value": 0.682
        },
        {
          "type": "I/SigI",
          "value": 4.860
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.250],
      "number_observations": 18025,
      "number_observations_unique": 1301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.467
        },
        {
          "type": "R(meas)",
          "value": 0.485
        },
        {
          "type": "I/SigI",
          "value": 6.750
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.330],
      "number_observations": 17162,
      "number_observations_unique": 1247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.347
        },
        {
          "type": "R(meas)",
          "value": 0.360
        },
        {
          "type": "I/SigI",
          "value": 8.680
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.420],
      "number_observations": 16486,
      "number_observations_unique": 1212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.246
        },
        {
          "type": "R(meas)",
          "value": 0.255
        },
        {
          "type": "I/SigI",
          "value": 11.760
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.630,2.520],
      "number_observations": 15893,
      "number_observations_unique": 1192,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "R(meas)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 15.960
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.630],
      "number_observations": 13685,
      "number_observations_unique": 1095,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "R(meas)",
          "value": 0.128
        },
        {
          "type": "I/SigI",
          "value": 20.780
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.760],
      "number_observations": 13811,
      "number_observations_unique": 1056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "R(meas)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 26.520
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.910],
      "number_observations": 13942,
      "number_observations_unique": 1015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.068
        },
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 36.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.080],
      "number_observations": 12594,
      "number_observations_unique": 948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 47.660
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.300],
      "number_observations": 11508,
      "number_observations_unique": 903,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 56.190
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.900,3.560],
      "number_observations": 9359,
      "number_observations_unique": 814,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 60.870
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.360,3.900],
      "number_observations": 8474,
      "number_observations_unique": 746,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 68.260
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [5.040,4.360],
      "number_observations": 8325,
      "number_observations_unique": 670,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 76.510
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [6.170,5.040],
      "number_observations": 6506,
      "number_observations_unique": 570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 72.150
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [8.720,6.170],
      "number_observations": 4644,
      "number_observations_unique": 451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 68.950
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [19.574,8.720],
      "number_observations": 2754,
      "number_observations_unique": 248,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 77.820
        },
        {
          "type": "Completeness",
          "value": 89.900
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 19.574 19.574 2.060
High resolution limit [Å] 1.950 8.720 2.000
R(merge) 0.0500 0.0260 1.5980
R(meas) 0.0520 0.0270 1.6610
Completeness [%] 99.7 89.9 99.7
Multiplicity 13.0 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%]
19.574-8.720 0.0260 0.0270 89.9
8.720-6.170 0.0270 0.0290 99.8
6.170-5.040 0.0290 0.0300 100.0
5.040-4.360 0.0280 0.0300 99.9
4.360-3.900 0.0320 0.0330 99.7
3.900-3.560 0.0340 0.0360 99.9
3.560-3.300 0.0390 0.0410 99.9
3.300-3.080 0.0480 0.0500 100.0
3.080-2.910 0.0680 0.0700 100.0
2.910-2.760 0.0910 0.0950 100.0
2.760-2.630 0.1230 0.1280 100.0
2.630-2.520 0.1690 0.1760 100.0
2.520-2.420 0.2460 0.2550 100.0
2.420-2.330 0.3470 0.3600 100.0
2.330-2.250 0.4670 0.4850 99.8
2.250-2.180 0.6560 0.6820 100.0
2.180-2.120 0.8520 0.8880 99.9
2.120-2.060 1.2660 1.3190 99.7
2.060-2.000 1.5980 1.6610 99.7
2.000-1.950 2.0940 2.1760 99.6