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

Data quality metrics extracted from 4jyl.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": "06e2a0e644fb74655d8f4ae1f00863e9",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 80.102,
    "b": 117.229,
    "c": 91.505,
    "alpha": 90.00,
    "beta": 91.43,
    "gamma": 90.00
  },
  "wavelengths": [0.97872],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.370],
    "number_observations_unique": 68489,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.165
      },
      {
        "type": "I/SigI",
        "value": 15.2
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 5.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.410,2.370],
      "number_observations_unique": 3387,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.680
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.450,2.410],
      "number_observations_unique": 3390,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.569
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.450],
      "number_observations_unique": 3423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.503
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.700
        }
      ]
    },
    {
      "resolution_limits": [2.550,2.500],
      "number_observations_unique": 3372,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.450
        },
        {
          "type": "Completeness",
          "value": 99.600
        },
        {
          "type": "Redundancy",
          "value": 3.800
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.550],
      "number_observations_unique": 3416,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.403
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [2.670,2.610],
      "number_observations_unique": 3420,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.350
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.670],
      "number_observations_unique": 3395,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.312
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [2.810,2.740],
      "number_observations_unique": 3401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.276
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.500
        }
      ]
    },
    {
      "resolution_limits": [2.890,2.810],
      "number_observations_unique": 3427,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.900
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.890],
      "number_observations_unique": 3423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.219
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [3.090,2.990],
      "number_observations_unique": 3451,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.700
        }
      ]
    },
    {
      "resolution_limits": [3.220,3.090],
      "number_observations_unique": 3384,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.220],
      "number_observations_unique": 3429,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.149
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [3.540,3.360],
      "number_observations_unique": 3463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.400
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.540],
      "number_observations_unique": 3404,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.388
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [4.050,3.760],
      "number_observations_unique": 3447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 4.400
        }
      ]
    },
    {
      "resolution_limits": [4.460,4.050],
      "number_observations_unique": 3431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [5.100,4.460],
      "number_observations_unique": 3448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.700
        }
      ]
    },
    {
      "resolution_limits": [6.430,5.100],
      "number_observations_unique": 3463,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 5.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,6.430],
      "number_observations_unique": 3515,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 5.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.450
High resolution limit [Å]	2.370	6.430	2.410
R(merge)	0.1650	0.0810	0.5690
Completeness [%]	99.8	99.9	99.4
Multiplicity	5.6	5.6	3.7

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	6.430	0.0810	99.9	5.6
6.430	-	5.100	0.0940	100.0	5.8
5.100	-	4.460	0.0990	99.9	5.7
4.460	-	4.050	0.1130	100.0	5.8
4.050	-	3.760	0.1230	99.9	4.4
3.760	-	3.540	0.3880	99.9	2.8
3.540	-	3.360	0.1450	100.0	5.4
3.360	-	3.220	0.1490	100.0	5.8
3.220	-	3.090	0.1690	100.0	5.8
3.090	-	2.990	0.1890	100.0	5.7
2.990	-	2.890	0.2190	100.0	5.4
2.890	-	2.810	0.2410	100.0	4.9
2.810	-	2.740	0.2760	100.0	4.5
2.740	-	2.670	0.3120	99.9	4.2
2.670	-	2.610	0.3500	99.7	4.0
2.610	-	2.550	0.4030	99.5	3.9
2.550	-	2.500	0.4500	99.6	3.8
2.500	-	2.450	0.5030	99.6	3.7
2.450	-	2.410	0.5690	99.4	3.7
2.410	-	2.370	0.6800	99.1	3.7