Data quality metrics extracted from 5ay3.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": "38b37e6867749d111833e49da94e8b92",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 27.16,
    "b": 44.46,
    "c": 27.37,
    "alpha": 90.00,
    "beta": 109.43,
    "gamma": 90.00
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [25.8,1.200],
    "number_observations_unique": 19127,
    "quality_factors": [
      {
        "type": "I/SigI",
        "value": 22.160
      },
      {
        "type": "Completeness",
        "value": 99.300
      },
      {
        "type": "Redundancy",
        "value": 3.2
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.230,1.200],
      "number_observations": 4234,
      "number_observations_unique": 1405,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.188
        },
        {
          "type": "R(meas)",
          "value": 0.227
        },
        {
          "type": "I/SigI",
          "value": 5.410
        },
        {
          "type": "Completeness",
          "value": 98.500
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    },
    {
      "resolution_limits": [1.270,1.230],
      "number_observations": 4274,
      "number_observations_unique": 1355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.161
        },
        {
          "type": "R(meas)",
          "value": 0.194
        },
        {
          "type": "I/SigI",
          "value": 6.600
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [1.300,1.270],
      "number_observations": 4478,
      "number_observations_unique": 1374,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "R(meas)",
          "value": 0.182
        },
        {
          "type": "I/SigI",
          "value": 7.010
        },
        {
          "type": "Completeness",
          "value": 99.300
        }
      ]
    },
    {
      "resolution_limits": [1.340,1.300],
      "number_observations": 4231,
      "number_observations_unique": 1285,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "R(meas)",
          "value": 0.154
        },
        {
          "type": "I/SigI",
          "value": 8.380
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [1.390,1.340],
      "number_observations": 3986,
      "number_observations_unique": 1248,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "R(meas)",
          "value": 0.133
        },
        {
          "type": "I/SigI",
          "value": 9.520
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [1.440,1.390],
      "number_observations": 4074,
      "number_observations_unique": 1247,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "R(meas)",
          "value": 0.104
        },
        {
          "type": "I/SigI",
          "value": 11.930
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.440],
      "number_observations": 3800,
      "number_observations_unique": 1165,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 14.250
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [1.550,1.490],
      "number_observations": 3641,
      "number_observations_unique": 1099,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "R(meas)",
          "value": 0.068
        },
        {
          "type": "I/SigI",
          "value": 17.340
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [1.620,1.550],
      "number_observations": 3470,
      "number_observations_unique": 1090,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.048
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 20.420
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.620],
      "number_observations": 3595,
      "number_observations_unique": 1062,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "R(meas)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 26.160
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [1.790,1.700],
      "number_observations": 3111,
      "number_observations_unique": 973,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "R(meas)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 29.730
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [1.900,1.790],
      "number_observations": 3244,
      "number_observations_unique": 949,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "R(meas)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 32.570
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.900],
      "number_observations": 2885,
      "number_observations_unique": 875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 36.140
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.030],
      "number_observations": 2723,
      "number_observations_unique": 818,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 38.850
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.190],
      "number_observations": 2419,
      "number_observations_unique": 748,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "R(meas)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 41.470
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.400],
      "number_observations": 2310,
      "number_observations_unique": 685,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.023
        },
        {
          "type": "R(meas)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 45.330
        },
        {
          "type": "Completeness",
          "value": 98.100
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.690],
      "number_observations": 1961,
      "number_observations_unique": 611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 48.460
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.100],
      "number_observations": 1683,
      "number_observations_unique": 504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.018
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 52.410
        },
        {
          "type": "Completeness",
          "value": 98.800
        }
      ]
    },
    {
      "resolution_limits": [5.370,3.800],
      "number_observations": 1322,
      "number_observations_unique": 404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.019
        },
        {
          "type": "R(meas)",
          "value": 0.022
        },
        {
          "type": "I/SigI",
          "value": 53.190
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [25.80,5.370],
      "number_observations": 718,
      "number_observations_unique": 230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 50.640
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    }
  ]

}
  

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


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