Data quality metrics extracted from 4xin.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": "7850c3c3c9d4d35b05ba13412b57356e",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 32.03,
    "b": 37.63,
    "c": 41.96,
    "alpha": 110.12,
    "beta": 95.97,
    "gamma": 97.08
  },
  "wavelengths": [0.97624,1.54000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.500],
    "number_observations": 79785,
    "number_observations_unique": 27430,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "R(meas)",
        "value": 0.046
      },
      {
        "type": "I/SigI",
        "value": 17.220
      },
      {
        "type": "Completeness",
        "value": 94.800
      },
      {
        "type": "Redundancy",
        "value": 2.9
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.540,1.500],
      "number_observations": 5811,
      "number_observations_unique": 2000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "R(meas)",
          "value": 0.247
        },
        {
          "type": "I/SigI",
          "value": 5.690
        },
        {
          "type": "Completeness",
          "value": 93.900
        }
      ]
    },
    {
      "resolution_limits": [1.580,1.540],
      "number_observations": 5928,
      "number_observations_unique": 2000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "R(meas)",
          "value": 0.196
        },
        {
          "type": "I/SigI",
          "value": 6.950
        },
        {
          "type": "Completeness",
          "value": 94.300
        }
      ]
    },
    {
      "resolution_limits": [1.630,1.580],
      "number_observations": 5663,
      "number_observations_unique": 1906,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.146
        },
        {
          "type": "R(meas)",
          "value": 0.179
        },
        {
          "type": "I/SigI",
          "value": 7.730
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    },
    {
      "resolution_limits": [1.680,1.630],
      "number_observations": 5574,
      "number_observations_unique": 1881,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "R(meas)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 8.730
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    },
    {
      "resolution_limits": [1.730,1.680],
      "number_observations": 5242,
      "number_observations_unique": 1782,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.109
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 10.270
        },
        {
          "type": "Completeness",
          "value": 94.100
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.730],
      "number_observations": 5150,
      "number_observations_unique": 1761,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.088
        },
        {
          "type": "R(meas)",
          "value": 0.108
        },
        {
          "type": "I/SigI",
          "value": 12.190
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    },
    {
      "resolution_limits": [1.860,1.790],
      "number_observations": 4916,
      "number_observations_unique": 1672,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "R(meas)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 13.590
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.860],
      "number_observations": 4662,
      "number_observations_unique": 1601,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.062
        },
        {
          "type": "R(meas)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 16.340
        },
        {
          "type": "Completeness",
          "value": 94.300
        }
      ]
    },
    {
      "resolution_limits": [2.020,1.940],
      "number_observations": 4513,
      "number_observations_unique": 1562,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 19.710
        },
        {
          "type": "Completeness",
          "value": 93.600
        }
      ]
    },
    {
      "resolution_limits": [2.120,2.020],
      "number_observations": 4201,
      "number_observations_unique": 1457,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "R(meas)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 21.920
        },
        {
          "type": "Completeness",
          "value": 93.800
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.120],
      "number_observations": 4094,
      "number_observations_unique": 1426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.048
        },
        {
          "type": "I/SigI",
          "value": 23.190
        },
        {
          "type": "Completeness",
          "value": 95.800
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.240],
      "number_observations": 3882,
      "number_observations_unique": 1350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 24.470
        },
        {
          "type": "Completeness",
          "value": 95.300
        }
      ]
    },
    {
      "resolution_limits": [2.540,2.370],
      "number_observations": 3676,
      "number_observations_unique": 1274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "R(meas)",
          "value": 0.045
        },
        {
          "type": "I/SigI",
          "value": 24.830
        },
        {
          "type": "Completeness",
          "value": 95.300
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.540],
      "number_observations": 3404,
      "number_observations_unique": 1181,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 26.250
        },
        {
          "type": "Completeness",
          "value": 95.900
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.740],
      "number_observations": 3181,
      "number_observations_unique": 1100,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 28.160
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [3.350,3.000],
      "number_observations": 2885,
      "number_observations_unique": 1003,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 29.560
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.350],
      "number_observations": 2526,
      "number_observations_unique": 885,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "R(meas)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 30.430
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [4.740,3.870],
      "number_observations": 2108,
      "number_observations_unique": 750,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 30.460
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [6.710,4.740],
      "number_observations": 1603,
      "number_observations_unique": 564,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "R(meas)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 30.550
        },
        {
          "type": "Completeness",
          "value": 95.400
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 6.710 1.580
High resolution limit [Å] 1.500 4.740 1.540
R(merge) 0.0370 0.0280 0.1610
R(meas) 0.0460 0.0340 0.1960
Completeness [%] 94.8 95.4 94.3
Multiplicity 2.9 - -


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

Resolution [Å] R(merge) R(meas) Completeness [%]
6.710-4.740 0.0280 0.0340 95.4
4.740-3.870 0.0270 0.0330 97.2
3.870-3.350 0.0300 0.0360 97.1
3.350-3.000 0.0310 0.0380 97.2
3.000-2.740 0.0320 0.0400 96.6
2.740-2.540 0.0340 0.0420 95.9
2.540-2.370 0.0370 0.0450 95.3
2.370-2.240 0.0370 0.0460 95.3
2.240-2.120 0.0390 0.0480 95.8
2.120-2.020 0.0430 0.0540 93.8
2.020-1.940 0.0470 0.0570 93.6
1.940-1.860 0.0620 0.0770 94.3
1.860-1.790 0.0750 0.0930 94.4
1.790-1.730 0.0880 0.1080 94.4
1.730-1.680 0.1090 0.1330 94.1
1.680-1.630 0.1250 0.1530 94.9
1.630-1.580 0.1460 0.1790 94.9
1.580-1.540 0.1610 0.1960 94.3
1.540-1.500 0.2010 0.2470 93.9