Data quality metrics extracted from 5xao.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": "d377e499b2b2bef7790565e8af5e3723",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 45.119,
    "b": 109.065,
    "c": 95.017,
    "alpha": 90.00,
    "beta": 98.83,
    "gamma": 90.00
  },
  "wavelengths": [1.54180],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [19.640,1.800],
    "number_observations": 290996,
    "number_observations_unique": 80576,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.080
      },
      {
        "type": "R(meas)",
        "value": 0.080
      },
      {
        "type": "I/SigI",
        "value": 6.600
      },
      {
        "type": "Completeness",
        "value": 96.000
      },
      {
        "type": "Redundancy",
        "value": 3.580
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.860,1.800],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.514
        },
        {
          "type": "I/SigI",
          "value": 1.800
        },
        {
          "type": "Completeness",
          "value": 93.300
        },
        {
          "type": "Redundancy",
          "value": 3.540
        }
      ]
    },
    {
      "resolution_limits": [1.940,1.860],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.458
        },
        {
          "type": "I/SigI",
          "value": 2.000
        },
        {
          "type": "Completeness",
          "value": 93.800
        },
        {
          "type": "Redundancy",
          "value": 3.530
        }
      ]
    },
    {
      "resolution_limits": [2.030,1.940],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.393
        },
        {
          "type": "I/SigI",
          "value": 2.400
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 3.510
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.030],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.329
        },
        {
          "type": "I/SigI",
          "value": 2.700
        },
        {
          "type": "Completeness",
          "value": 94.900
        },
        {
          "type": "Redundancy",
          "value": 3.490
        }
      ]
    },
    {
      "resolution_limits": [2.270,2.130],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.260
        },
        {
          "type": "I/SigI",
          "value": 3.200
        },
        {
          "type": "Completeness",
          "value": 95.200
        },
        {
          "type": "Redundancy",
          "value": 3.480
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.270],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "I/SigI",
          "value": 4.000
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 3.530
        }
      ]
    },
    {
      "resolution_limits": [2.690,2.440],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "I/SigI",
          "value": 5.200
        },
        {
          "type": "Completeness",
          "value": 96.900
        },
        {
          "type": "Redundancy",
          "value": 3.620
        }
      ]
    },
    {
      "resolution_limits": [3.070,2.690],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 7.800
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 3.720
        }
      ]
    },
    {
      "resolution_limits": [3.870,3.070],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 15.100
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 3.710
        }
      ]
    },
    {
      "resolution_limits": [19.640,3.870],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 19.300
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    }
  ]

}
  

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


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