Data quality metrics extracted from 5sop.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": "f2fc691438553ea46287a7a4b76fee8e",
  "space_group_name": "P 43",
  "unit_cell": {
    "a": 88.736,
    "b": 88.736,
    "c": 39.204,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.88557],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.680,1.050],
    "number_observations": 920049,
    "number_observations_unique": 142447,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.037
      },
      {
        "type": "R(meas)",
        "value": 0.040
      },
      {
        "type": "I/SigI",
        "value": 19.460
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 6.459
      },
      {
        "type": "CC(1/2)",
        "value": 1.000
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.110,1.050],
      "number_observations": 144331,
      "number_observations_unique": 22924,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.605
        },
        {
          "type": "R(meas)",
          "value": 0.660
        },
        {
          "type": "I/SigI",
          "value": 2.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.296
        },
        {
          "type": "CC(1/2)",
          "value": 0.929
        }
      ]
    },
    {
      "resolution_limits": [1.190,1.110],
      "number_observations": 138470,
      "number_observations_unique": 21535,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "R(meas)",
          "value": 0.372
        },
        {
          "type": "I/SigI",
          "value": 4.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.430
        },
        {
          "type": "CC(1/2)",
          "value": 0.974
        }
      ]
    },
    {
      "resolution_limits": [1.290,1.190],
      "number_observations": 130298,
      "number_observations_unique": 20076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "R(meas)",
          "value": 0.228
        },
        {
          "type": "I/SigI",
          "value": 7.230
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.490
        },
        {
          "type": "CC(1/2)",
          "value": 0.989
        }
      ]
    },
    {
      "resolution_limits": [1.410,1.290],
      "number_observations": 122322,
      "number_observations_unique": 18545,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.138
        },
        {
          "type": "R(meas)",
          "value": 0.150
        },
        {
          "type": "I/SigI",
          "value": 11.060
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.596
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [1.570,1.410],
      "number_observations": 110996,
      "number_observations_unique": 16719,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "R(meas)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 18.700
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.639
        },
        {
          "type": "CC(1/2)",
          "value": 0.997
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.570],
      "number_observations": 98204,
      "number_observations_unique": 14815,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 31.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 6.629
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [2.230,1.820],
      "number_observations": 78358,
      "number_observations_unique": 12536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "R(meas)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 45.830
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.251
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [3.140,2.230],
      "number_observations": 62225,
      "number_observations_unique": 9785,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "R(meas)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 57.870
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.359
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    },
    {
      "resolution_limits": [39.680,3.140],
      "number_observations": 34845,
      "number_observations_unique": 5512,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "R(meas)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 63.840
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 6.322
        },
        {
          "type": "CC(1/2)",
          "value": 0.999
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 39.680 39.680 1.190
High resolution limit [Å] 1.050 3.140 1.110
R(merge) 0.0370 0.0220 0.3420
R(meas) 0.0400 0.0240 0.3720
CC(1/2) 1.000 0.999 0.974
Completeness [%] 100.0 99.9 100.0
Multiplicity 6.5 6.3 6.4


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

Resolution [Å] R(merge) R(meas) CC(1/2) Completeness [%] Multiplicity
39.680-3.140 0.0220 0.0240 0.999 99.9 6.3
3.140-2.230 0.0290 0.0320 0.999 99.9 6.4
2.230-1.820 0.0390 0.0420 0.999 99.9 6.3
1.820-1.570 0.0540 0.0580 0.999 100.0 6.6
1.570-1.410 0.0840 0.0920 0.997 100.0 6.6
1.410-1.290 0.1380 0.1500 0.995 100.0 6.6
1.290-1.190 0.2100 0.2280 0.989 100.0 6.5
1.190-1.110 0.3420 0.3720 0.974 100.0 6.4
1.110-1.050 0.6050 0.6600 0.929 100.0 6.3