Data quality metrics extracted from 4xxn.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": "d8e5e6ff096263102296b3c0537c378e",
  "space_group_name": "I 2 2 2",
  "unit_cell": {
    "a": 73.12,
    "b": 93.07,
    "c": 142.94,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [71.47,2.140],
    "number_observations": 145269,
    "number_observations_unique": 26723,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.092
      },
      {
        "type": "R(meas)",
        "value": 0.103
      },
      {
        "type": "I/SigI",
        "value": 13.790
      },
      {
        "type": "Completeness",
        "value": 97.800
      },
      {
        "type": "Redundancy",
        "value": 5.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.260,2.140],
      "number_observations": 10818,
      "number_observations_unique": 1974,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.873
        },
        {
          "type": "R(meas)",
          "value": 1.094
        },
        {
          "type": "I/SigI",
          "value": 2.83
        },
        {
          "type": "Completeness",
          "value": 98.652
        },
        {
          "type": "Redundancy",
          "value": 5.48
        }
      ]
    },
    {
      "resolution_limits": [2.260,2.200],
      "number_observations": 10421,
      "number_observations_unique": 1904,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.768
        },
        {
          "type": "R(meas)",
          "value": 0.863
        },
        {
          "type": "I/SigI",
          "value": 3.130
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [2.320,2.260],
      "number_observations": 10334,
      "number_observations_unique": 1884,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.662
        },
        {
          "type": "R(meas)",
          "value": 0.743
        },
        {
          "type": "I/SigI",
          "value": 3.490
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.390,2.320],
      "number_observations": 9799,
      "number_observations_unique": 1794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.508
        },
        {
          "type": "R(meas)",
          "value": 0.570
        },
        {
          "type": "I/SigI",
          "value": 4.320
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.470,2.390],
      "number_observations": 9582,
      "number_observations_unique": 1754,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.427
        },
        {
          "type": "R(meas)",
          "value": 0.480
        },
        {
          "type": "I/SigI",
          "value": 5.050
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.560,2.470],
      "number_observations": 9367,
      "number_observations_unique": 1705,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.347
        },
        {
          "type": "R(meas)",
          "value": 0.390
        },
        {
          "type": "I/SigI",
          "value": 5.910
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [2.650,2.560],
      "number_observations": 9031,
      "number_observations_unique": 1648,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.269
        },
        {
          "type": "R(meas)",
          "value": 0.302
        },
        {
          "type": "I/SigI",
          "value": 7.130
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.650],
      "number_observations": 8584,
      "number_observations_unique": 1580,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "R(meas)",
          "value": 0.237
        },
        {
          "type": "I/SigI",
          "value": 8.710
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.760],
      "number_observations": 8396,
      "number_observations_unique": 1532,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.172
        },
        {
          "type": "R(meas)",
          "value": 0.192
        },
        {
          "type": "I/SigI",
          "value": 10.260
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [3.030,2.890],
      "number_observations": 7811,
      "number_observations_unique": 1441,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "R(meas)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 12.480
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [3.190,3.030],
      "number_observations": 7619,
      "number_observations_unique": 1395,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 15.510
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.190],
      "number_observations": 7029,
      "number_observations_unique": 1295,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.074
        },
        {
          "type": "R(meas)",
          "value": 0.082
        },
        {
          "type": "I/SigI",
          "value": 19.450
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [3.620,3.380],
      "number_observations": 6653,
      "number_observations_unique": 1225,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 23.860
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [3.910,3.620],
      "number_observations": 6191,
      "number_observations_unique": 1147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "R(meas)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 28.790
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [4.280,3.910],
      "number_observations": 5645,
      "number_observations_unique": 1049,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "R(meas)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 31.600
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.280],
      "number_observations": 5123,
      "number_observations_unique": 956,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 35.290
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [5.530,4.790],
      "number_observations": 4532,
      "number_observations_unique": 840,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 33.880
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [6.770,5.530],
      "number_observations": 3841,
      "number_observations_unique": 717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 35.060
        },
        {
          "type": "Completeness",
          "value": 94.800
        }
      ]
    },
    {
      "resolution_limits": [9.570,6.770],
      "number_observations": 2938,
      "number_observations_unique": 562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 39.410
        },
        {
          "type": "Completeness",
          "value": 93.500
        }
      ]
    },
    {
      "resolution_limits": [71.47,9.570],
      "number_observations": 1555,
      "number_observations_unique": 321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "R(meas)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 41.490
        },
        {
          "type": "Completeness",
          "value": 89.200
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 71.470 71.470 2.260
High resolution limit [Å] 2.140 9.570 2.200
R(merge) 0.0920 0.0260 0.7680
R(meas) 0.1030 0.0290 0.8630
Completeness [%] 97.8 89.2 98.5
Multiplicity 5.4 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%] Multiplicity
71.470-9.570 0.0260 0.0290 89.2 -
9.570-6.770 0.0270 0.0300 93.5 -
6.770-5.530 0.0340 0.0370 94.8 -
5.530-4.790 0.0360 0.0400 95.2 -
4.790-4.280 0.0340 0.0380 96.6 -
4.280-3.910 0.0380 0.0430 96.8 -
3.910-3.620 0.0440 0.0490 96.9 -
3.620-3.380 0.0550 0.0610 97.1 -
3.380-3.190 0.0740 0.0820 98.1 -
3.190-3.030 0.0980 0.1090 97.8 -
3.030-2.890 0.1280 0.1430 98.2 -
2.890-2.760 0.1720 0.1920 98.9 -
2.760-2.650 0.2110 0.2370 98.6 -
2.650-2.560 0.2690 0.3020 98.6 -
2.560-2.470 0.3470 0.3900 98.7 -
2.470-2.390 0.4270 0.4800 98.8 -
2.390-2.320 0.5080 0.5700 98.6 -
2.320-2.260 0.6620 0.7430 98.6 -
2.260-2.200 0.7680 0.8630 98.5 -