Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3gy0.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": "83f7a1671d873ca77e5a2b64eb9b2026",
  "space_group_name": "P 32 2 1",
  "unit_cell": {
    "a": 88.819,
    "b": 88.819,
    "c": 80.505,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.550],
    "number_observations_unique": 96819,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.069
      },
      {
        "type": "I/SigI",
        "value": 28.615
      },
      {
        "type": "Completeness",
        "value": 94.000
      },
      {
        "type": "Redundancy",
        "value": 5.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.58,1.55],
      "number_observations_unique": 2024,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.982
        },
        {
          "type": "Completeness",
          "value": 39.20
        },
        {
          "type": "Redundancy",
          "value": 1.70
        }
      ]
    },
    {
      "resolution_limits": [1.61,1.58],
      "number_observations_unique": 3187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.921
        },
        {
          "type": "Completeness",
          "value": 62.40
        },
        {
          "type": "Redundancy",
          "value": 2.10
        }
      ]
    },
    {
      "resolution_limits": [1.64,1.61],
      "number_observations_unique": 4426,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.829
        },
        {
          "type": "Completeness",
          "value": 85.00
        },
        {
          "type": "Redundancy",
          "value": 2.90
        }
      ]
    },
    {
      "resolution_limits": [1.67,1.64],
      "number_observations_unique": 4867,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.742
        },
        {
          "type": "Completeness",
          "value": 95.40
        },
        {
          "type": "Redundancy",
          "value": 3.60
        }
      ]
    },
    {
      "resolution_limits": [1.71,1.67],
      "number_observations_unique": 5144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.677
        },
        {
          "type": "Completeness",
          "value": 99.60
        },
        {
          "type": "Redundancy",
          "value": 4.40
        }
      ]
    },
    {
      "resolution_limits": [1.75,1.71],
      "number_observations_unique": 5126,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.555
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.10
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.75],
      "number_observations_unique": 5202,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.467
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.50
        }
      ]
    },
    {
      "resolution_limits": [1.84,1.79],
      "number_observations_unique": 5142,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.376
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    },
    {
      "resolution_limits": [1.89,1.84],
      "number_observations_unique": 5104,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.283
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    },
    {
      "resolution_limits": [1.95,1.89],
      "number_observations_unique": 5146,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.95],
      "number_observations_unique": 5168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.167
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    },
    {
      "resolution_limits": [2.10,2.02],
      "number_observations_unique": 5148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.128
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.10],
      "number_observations_unique": 5102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.105
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    },
    {
      "resolution_limits": [2.32,2.20],
      "number_observations_unique": 5191,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    },
    {
      "resolution_limits": [2.46,2.32],
      "number_observations_unique": 5122,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    },
    {
      "resolution_limits": [2.65,2.46],
      "number_observations_unique": 5158,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    },
    {
      "resolution_limits": [2.92,2.65],
      "number_observations_unique": 5152,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    },
    {
      "resolution_limits": [3.34,2.92],
      "number_observations_unique": 5168,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.60
        }
      ]
    },
    {
      "resolution_limits": [4.21,3.34],
      "number_observations_unique": 5135,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 5.50
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.21],
      "number_observations_unique": 5107,
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 98.80
        },
        {
          "type": "Redundancy",
          "value": 5.70
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.610
High resolution limit [Å]	1.550	4.210	1.580
R(merge)	0.0690	-	0.9210
Completeness [%]	94.0	98.8	62.4
Multiplicity	5.1	5.7	2.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.210	-	98.8	5.7
4.210	-	3.340	0.0350	100.0	5.5
3.340	-	2.920	0.0390	100.0	5.6
2.920	-	2.650	0.0550	100.0	5.7
2.650	-	2.460	0.0640	100.0	5.7
2.460	-	2.320	0.0710	100.0	5.7
2.320	-	2.200	0.0860	100.0	5.7
2.200	-	2.100	0.1050	100.0	5.7
2.100	-	2.020	0.1280	100.0	5.7
2.020	-	1.950	0.1670	100.0	5.7
1.950	-	1.890	0.2240	100.0	5.7
1.890	-	1.840	0.2830	100.0	5.7
1.840	-	1.790	0.3760	100.0	5.6
1.790	-	1.750	0.4670	100.0	5.5
1.750	-	1.710	0.5550	100.0	5.1
1.710	-	1.670	0.6770	99.6	4.4
1.670	-	1.640	0.7420	95.4	3.6
1.640	-	1.610	0.8290	85.0	2.9
1.610	-	1.580	0.9210	62.4	2.1
1.580	-	1.550	0.9820	39.2	1.7